From 9375a0d7d921a8712098ca86a4c812ef81567d96 Mon Sep 17 00:00:00 2001 From: bjkreitz Date: Tue, 8 Aug 2023 16:41:41 -0400 Subject: [PATCH 01/15] update adsorption corrections --- input/thermo/groups/adsorptionPt111.py | 1788 ++++++++++++++++++++---- 1 file changed, 1489 insertions(+), 299 deletions(-) mode change 100755 => 100644 input/thermo/groups/adsorptionPt111.py diff --git a/input/thermo/groups/adsorptionPt111.py b/input/thermo/groups/adsorptionPt111.py old mode 100755 new mode 100644 index 078e10881f..9deba4f92f --- a/input/thermo/groups/adsorptionPt111.py +++ b/input/thermo/groups/adsorptionPt111.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Surface Adsorption Corrections Pt(111)" -shortDesc = u"Surface adsorption Pt(111), Blondal 2018" +shortDesc = u"Surface adsorption Pt(111), Blondal 2018 & Kreitz 2023" longDesc = u""" Changes due to adsorbing on a surface. Here, Pt(111) @@ -110,15 +110,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0.71, 1.22, 1.49, 1.65, 1.81, 1.9, 1.98], 'cal/(mol*K)'), - H298=(-5.3, 'kcal/mol'), - S298=(-22.53, 'cal/(mol*K)'), + Cpdata=([7.39, 8.41, 8.91, 9.16, 9.4, 9.51, 9.6], 'J/(mol*K)'), + H298=(-49.08, 'kJ/mol'), + S298=(-123.53, 'J/(mol*K)'), ), - shortDesc=u"""Came from H2O vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.189 eV. - Linear scaling parameters: ref_adatom_O = -3.586 eV, psi = -0.18932 eV, gamma_O(X) = 0.000. - The two lowest frequencies, 49.5 and 68.6 cm-1, where replaced by the 2D gas model. + shortDesc=u"""Came from averaged H2O, HOOH, CH3OH, HCOOH, CH3CH2OH, CH3OCH3, CH3OCH2OH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. RO-R : @@ -139,14 +141,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.09, 1.82, 2.2, 2.42, 2.65, 2.75, 2.86], 'cal/(mol*K)'), - H298=(-46.3, 'kcal/mol'), - S298=(-33.89, 'cal/(mol*K)'), + Cpdata=([6.67, 8.28, 9.16, 9.7, 10.33, 10.68, 11.17], 'J/(mol*K)'), + H298=(-194.2, 'kJ/mol'), + S298=(-157.49, 'J/(mol*K)'), ), - shortDesc=u"""Came from OH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -1.970 eV. - Linear scaling parameters: ref_adatom_O = -3.586 eV, psi = -0.18039 eV, gamma_O(X) = 0.500. + shortDesc=u"""Came from averaged *OCH3, *OH, *OCH2CH3, HC*O3, HC*OO, *OCHCH2, *OOH, *OCH2OH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R | @@ -171,16 +176,20 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.51, 1.74, 1.85, 1.92, 2.0, 2.05, 2.1], 'cal/(mol*K)'), - H298=(-15.36, 'kcal/mol'), - S298=(-26.31, 'cal/(mol*K)'), + Cpdata=([6.32, 7.23, 7.68, 7.95, 8.29, 8.51, 8.71], 'J/(mol*K)'), + H298=(-63.01, 'kJ/mol'), + S298=(-110.35, 'J/(mol*K)'), ), - shortDesc=u"""Came from HO-OH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.286 eV. - Linear scaling parameters: ref_adatom_O = -3.586 eV, psi = -0.28574 eV, gamma_O(X) = 0.000. - The two lowest frequencies, 10.6 and 50.4 cm-1, where replaced by the 2D gas model. - + shortDesc=u"""Came from HOOH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + + The two lowest frequencies, 12.0 and 47.7 cm-1, where replaced by the 2D gas model. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + RO-OR : *********** @@ -201,14 +210,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.98, 2.83, 3.18, 3.31, 3.32, 3.26, 3.14], 'cal/(mol*K)'), - H298=(-27.36, 'kcal/mol'), - S298=(-40.49, 'cal/(mol*K)'), + Cpdata=([8.69, 12.02, 13.4, 13.87, 13.89, 13.63, 13.13], 'J/(mol*K)'), + H298=(-107.21, 'kJ/mol'), + S298=(-167.43, 'J/(mol*K)'), ), - shortDesc=u"""Came from O2 bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.347 eV. - Linear scaling parameters: ref_adatom_O1 = -3.586 eV, ref_adatom_O2 = -3.586 eV, psi = 3.23943 eV, gamma_O1(X) = 0.500, gamma_O2(X) = 0.500. + shortDesc=u"""Came from O2-bi bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. O--O | | @@ -230,14 +242,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([4.16, 4.53, 4.58, 4.53, 4.37, 4.24, 4.07], 'cal/(mol*K)'), - H298=(-33.05, 'kcal/mol'), - S298=(-36.35, 'cal/(mol*K)'), + Cpdata=([10.21, 11.38, 11.38, 11.02, 10.19, 9.56, 8.77], 'J/(mol*K)'), + H298=(-134.04, 'kJ/mol'), + S298=(-120.71, 'J/(mol*K)'), ), shortDesc=u"""Came from OOH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.742 eV. - Linear scaling parameters: ref_adatom_O = -3.586 eV, psi = 1.05105 eV, gamma_O(X) = 0.500. + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. OR | @@ -259,14 +274,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([-0.31, 0.21, 0.48, 0.63, 0.78, 0.86, 0.93], 'cal/(mol*K)'), - H298=(-93.14, 'kcal/mol'), - S298=(-30.95, 'cal/(mol*K)'), + Cpdata=([-2.44, 0.14, 1.49, 2.26, 3.07, 3.45, 3.84], 'J/(mol*K)'), + H298=(-382.56, 'kJ/mol'), + S298=(-140.6, 'J/(mol*K)'), ), shortDesc=u"""Came from O double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -1.030 eV. - Linear scaling parameters: ref_adatom_O = -3.586 eV, psi = 0.00000 eV, gamma_O(X) = 1.000. + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. O || @@ -322,14 +340,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([2.18, 2.44, 2.67, 2.86, 3.13, 3.3, 3.56], 'cal/(mol*K)'), - H298=(-43.38, 'kcal/mol'), - S298=(-40.61, 'cal/(mol*K)'), + Cpdata=([1.44, 2.24, 2.93, 3.54, 4.49, 5.18, 6.35], 'J/(mol*K)'), + H298=(-182.55, 'kJ/mol'), + S298=(-149.81, 'J/(mol*K)'), ), - shortDesc=u"""Came from O-CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -1.370 eV. - Linear scaling parameters: ref_adatom_O = -3.586 eV, psi = 0.41957 eV, gamma_O(X) = 0.500. + shortDesc=u"""Came from averaged *OCH3, *OCH2CH3, and *OCH2OH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. CR3 | @@ -989,14 +1010,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([-1.63, -0.71, -0.18, 0.14, 0.49, 0.67, 0.85], 'cal/(mol*K)'), - H298=(-158.52, 'kcal/mol'), - S298=(-31.82, 'cal/(mol*K)'), + Cpdata=([-7.34, -3.34, -1.0, 0.42, 1.97, 2.73, 3.51], 'J/(mol*K)'), + H298=(-657.91, 'kJ/mol'), + S298=(-133.84, 'J/(mol*K)'), ), shortDesc=u"""Came from C quadruple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -6.750 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.00000 eV, gamma_C(X) = 1.000. + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. C |||| @@ -1018,17 +1042,20 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0.8, 1.77, 2.28, 2.56, 2.8, 2.9, 2.96], 'cal/(mol*K)'), - H298=(-148.1, 'kcal/mol'), - S298=(-41.99, 'cal/(mol*K)'), + Cpdata=([3.31, 7.38, 9.53, 10.71, 11.76, 12.14, 12.4], 'J/(mol*K)'), + H298=(-613.35, 'kJ/mol'), + S298=(-163.77, 'J/(mol*K)'), ), - shortDesc=u"""Came from C-C bidentate, twice double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -5.910 eV. - Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.84219 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500. + shortDesc=u"""Came from CC-bi double-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. - C--C - | | + C==C + || || *********** """, metal = "Pt", @@ -1046,16 +1073,19 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([-0.98, 0.54, 1.55, 2.21, 2.95, 3.32, 3.69], 'cal/(mol*K)'), - H298=(-102.06, 'kcal/mol'), - S298=(-48.06, 'cal/(mol*K)'), + Cpdata=([2.94, 6.26, 8.08, 9.18, 10.4, 11.04, 11.77], 'J/(mol*K)'), + H298=(-429.79, 'kJ/mol'), + S298=(-168.79, 'J/(mol*K)'), ), - shortDesc=u"""Came from C=CH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -3.980 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.60024 eV, gamma_C(X) = 0.500. + shortDesc=u"""Came from averaged *CCH2, *CCCH2, *CCO on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. - C + R || C || @@ -1082,14 +1112,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0.8, 1.58, 2.11, 2.48, 2.93, 3.2, 3.53], 'cal/(mol*K)'), - H298=(-141.26, 'kcal/mol'), - S298=(-45.92, 'cal/(mol*K)'), + Cpdata=([-1.91, 1.58, 4.18, 6.07, 8.47, 9.86, 11.63], 'J/(mol*K)'), + H298=(-594.9, 'kJ/mol'), + S298=(-174.23, 'J/(mol*K)'), ), - shortDesc=u"""Came from C-CH3 triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -5.590 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52567 eV, gamma_C(X) = 0.750. + shortDesc=u"""Came from averaged *CCH3, *CCH2CH3, *CCH2OH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. CR3 | @@ -1112,14 +1145,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([-1.92, -0.35, 0.62, 1.22, 1.87, 2.19, 2.56], 'cal/(mol*K)'), - H298=(-148.64, 'kcal/mol'), - S298=(-40.0, 'cal/(mol*K)'), + Cpdata=([-1.12, 2.73, 5.33, 7.1, 9.21, 10.37, 11.81], 'J/(mol*K)'), + H298=(-571.12, 'kJ/mol'), + S298=(-176.66, 'J/(mol*K)'), ), - shortDesc=u"""Came from CH triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -6.240 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.17590 eV, gamma_C(X) = 0.750. + shortDesc=u"""Came from averaged *CH, *CCH3, *COH, *CCHCH2, *CCH2CH3, CCHO, CCH2OH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R | @@ -1145,14 +1181,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0.04, 1.3, 2.2, 2.83, 3.57, 3.92, 4.17], 'cal/(mol*K)'), - H298=(-53.12, 'kcal/mol'), - S298=(-31.36, 'cal/(mol*K)'), + Cpdata=([-5.41, -0.06, 4.05, 6.96, 10.38, 12.03, 13.24], 'J/(mol*K)'), + H298=(-221.27, 'kJ/mol'), + S298=(-175.96, 'J/(mol*K)'), ), - shortDesc=u"""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -2.010 eV. - Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 4.74337 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500. + shortDesc=u"""Came from CHCH-bi double-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R-C--C-R || || @@ -1174,14 +1213,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([-1.25, 0.39, 1.42, 2.06, 2.76, 3.1, 3.5], 'cal/(mol*K)'), - H298=(-93.47, 'kcal/mol'), - S298=(-42.7, 'cal/(mol*K)'), + Cpdata=([0.24, 3.87, 6.15, 7.64, 9.38, 10.32, 11.42], 'J/(mol*K)'), + H298=(-370.06, 'kJ/mol'), + S298=(-174.19, 'J/(mol*K)'), ), - shortDesc=u"""Came from CH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -3.640 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.26541 eV, gamma_C(X) = 0.500. + shortDesc=u"""Came from averaged *CH2, CH3*CCH3, CH3*COH, *CHCH2CH3, *CHCH3, *CHCHCH2-mono, *CHCHO-mono, *HCOH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R-C-R || @@ -1207,14 +1249,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.58, 2.74, 3.37, 3.72, 4.03, 4.14, 4.16], 'cal/(mol*K)'), - H298=(-27.48, 'kcal/mol'), - S298=(-41.46, 'cal/(mol*K)'), + Cpdata=([5.94, 10.72, 13.46, 15.04, 16.54, 17.1, 17.33], 'J/(mol*K)'), + H298=(-124.09, 'kJ/mol'), + S298=(-192.34, 'J/(mol*K)'), ), - shortDesc=u"""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.950 eV. - Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.42761 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.250. + shortDesc=u"""Came from averaged CH2CH2 and CH3CHCH2 on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R2C--CR2 | | @@ -1230,20 +1275,24 @@ group = """ 1 * X u0 p0 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,[S,D]} {4,[S,D]} -3 R u0 px c0 {2,[S,D]} -4 R u0 px c0 {2,[S,D]} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 R u0 px c0 {2,S} +4 R u0 px c0 {2,S} +5 R u0 px c0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([-0.45, 0.61, 1.42, 2.02, 2.81, 3.26, 3.73], 'cal/(mol*K)'), - H298=(-46.05, 'kcal/mol'), - S298=(-32.73, 'cal/(mol*K)'), + Cpdata=([-1.16, 2.29, 4.74, 6.49, 8.69, 9.93, 11.24], 'J/(mol*K)'), + H298=(-212.02, 'kJ/mol'), + S298=(-176.19, 'J/(mol*K)'), ), - shortDesc=u"""Came from CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -1.770 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.08242 eV, gamma_C(X) = 0.250. + shortDesc=u"""Came from averaged CH2CH2CH3, CH2CH2OH, CH2CH3, CH2CHCH2, CH2CHO, CH3, CH3CHCH3, CH3CHOH, H2COH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. CR3 | @@ -1270,15 +1319,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([2.01, 2.04, 2.05, 2.06, 2.07, 2.06, 2.05], 'cal/(mol*K)'), - H298=(-6.09, 'kcal/mol'), - S298=(-15.11, 'cal/(mol*K)'), + Cpdata=([9.04, 9.93, 10.39, 10.67, 10.97, 11.11, 11.2], 'J/(mol*K)'), + H298=(-29.6, 'kJ/mol'), + S298=(-137.34, 'J/(mol*K)'), ), - shortDesc=u"""Came from CH3-CH3 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.219 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.21852 eV, gamma_C(X) = 0.000. - The two lowest frequencies, 5.6 and 8.8 cm-1, where replaced by the 2D gas model. + shortDesc=u"""Came from averaged CH3CH3, CH3CH2CH3, CH3CH2OH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R3C-CR3 : @@ -1302,15 +1353,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.98, 2.0, 2.01, 2.01, 2.02, 2.02, 2.01], 'cal/(mol*K)'), - H298=(-2.4, 'kcal/mol'), - S298=(-6.92, 'cal/(mol*K)'), + Cpdata=([8.55, 9.48, 9.93, 10.16, 10.36, 10.44, 10.48], 'J/(mol*K)'), + H298=(-41.27, 'kJ/mol'), + S298=(-125.91, 'J/(mol*K)'), ), - shortDesc=u"""Came from CH4 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.122 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.12206 eV, gamma_C(X) = 0.000. - The two lowest frequencies, 3.2 and 8.1 cm-1, where replaced by the 2D gas model. + shortDesc=u"""Came from averaged CH4, CH3CH3, CH3CH2CH3, CH3CH2OH, CH3OH, CH3OCH3, CH3OCH2OH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R3C-R : @@ -1456,14 +1509,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.82, 2.68, 3.13, 3.36, 3.54, 3.6, 3.67], 'cal/(mol*K)'), - H298=(-111.88, 'kcal/mol'), - S298=(-43.75, 'cal/(mol*K)'), + Cpdata=([5.83, 9.83, 11.9, 12.95, 13.69, 13.91, 14.43], 'J/(mol*K)'), + H298=(-463.49, 'kJ/mol'), + S298=(-187.54, 'J/(mol*K)'), ), shortDesc=u"""Came from COH triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -4.260 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.80370 eV, gamma_C(X) = 0.750. + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. OR | @@ -1490,14 +1546,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([-1.26, 0.53, 1.67, 2.4, 3.19, 3.57, 3.9], 'cal/(mol*K)'), - H298=(-76.71, 'kcal/mol'), - S298=(-53.04, 'cal/(mol*K)'), + Cpdata=([0.74, 6.17, 9.66, 11.87, 14.28, 15.41, 16.39], 'J/(mol*K)'), + H298=(-330.81, 'kJ/mol'), + S298=(-214.97, 'J/(mol*K)'), ), - shortDesc=u"""Came from H2C-CH bidentate, single- and double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -2.770 eV. - Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.29437 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500. + shortDesc=u"""Came from averaged CHCH2, CH2COH, CHCHCH3 on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R2C--CR | || @@ -1523,14 +1582,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0.61, 1.45, 2.08, 2.53, 3.11, 3.43, 3.77], 'cal/(mol*K)'), - H298=(-47.26, 'kcal/mol'), - S298=(-42.06, 'cal/(mol*K)'), + Cpdata=([0.39, 3.93, 6.35, 8.02, 10.07, 11.2, 12.43], 'J/(mol*K)'), + H298=(-214.46, 'kJ/mol'), + S298=(-192.28, 'J/(mol*K)'), ), - shortDesc=u"""Came from H2C-CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -1.750 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.06163 eV, gamma_C(X) = 0.250. + shortDesc=u"""Came from averaged CH2CH2CH3, CH2CH2OH, CH2CH3, CH3CHCH3, CH3CHOH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R | @@ -1621,14 +1683,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.91, 1.97, 2.0, 2.01, 2.02, 2.02, 2.01], 'cal/(mol*K)'), - H298=(-12.9, 'kcal/mol'), - S298=(-20.91, 'cal/(mol*K)'), + Cpdata=([6.0, 6.87, 7.39, 7.72, 8.09, 8.27, 8.39], 'J/(mol*K)'), + H298=(-73.08, 'kJ/mol'), + S298=(-122.36, 'J/(mol*K)'), ), - shortDesc=u"""Came from H2C-O vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.184 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.18361 eV, gamma_C(X) = 0.000. + shortDesc=u"""Came from averaged H2CO, HCOOH, CH3CHO, OCO2H2, CH2CO on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R2C=O : @@ -1652,14 +1717,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0.84, 1.62, 2.2, 2.63, 3.19, 3.51, 3.84], 'cal/(mol*K)'), - H298=(-64.35, 'kcal/mol'), - S298=(-41.1, 'cal/(mol*K)'), + Cpdata=([-3.14, 0.0, 2.2, 3.74, 5.64, 6.69, 7.8], 'J/(mol*K)'), + H298=(-225.57, 'kJ/mol'), + S298=(-157.56, 'J/(mol*K)'), ), - shortDesc=u"""Came from H2C-OH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -1.890 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.19820 eV, gamma_C(X) = 0.250. + shortDesc=u"""Came from averaged H2COH, CH3CHOH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R | @@ -1720,15 +1788,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.38, 1.68, 1.82, 1.9, 1.96, 1.98, 2.0], 'cal/(mol*K)'), - H298=(-11.09, 'kcal/mol'), - S298=(-28.83, 'cal/(mol*K)'), + Cpdata=([8.44, 9.53, 10.02, 10.25, 10.41, 10.45, 10.47], 'J/(mol*K)'), + H298=(-57.56, 'kJ/mol'), + S298=(-139.36, 'J/(mol*K)'), ), - shortDesc=u"""Came from H3C-OH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.316 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.31650 eV, gamma_C(X) = 0.000. - The two lowest frequencies, 16.5 and 57.9 cm-1, where replaced by the 2D gas model. + shortDesc=u"""Came from averaged CH3OH, CH3OCH3, H2CO2H2, CH3OCH2OH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R3C-OR : @@ -1751,14 +1821,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0.7, 1.83, 2.54, 2.98, 3.47, 3.7, 3.9], 'cal/(mol*K)'), - H298=(-105.88, 'kcal/mol'), - S298=(-42.29, 'cal/(mol*K)'), + Cpdata=([-1.53, 3.23, 6.15, 7.98, 10.0, 10.99, 11.95], 'J/(mol*K)'), + H298=(-440.52, 'kJ/mol'), + S298=(-184.43, 'J/(mol*K)'), ), - shortDesc=u"""Came from HC-C bidentate, single- and double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -4.100 eV. - Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.96689 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500. + shortDesc=u"""Came from CHC-bi single- and double bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. RC--C | || @@ -1769,40 +1842,41 @@ ) -###Vinyl only converged as bidentate on Pt111, so this input is not consistent with the underlying geometry. I am commenting it out for that reason, -### and since we already have bidentate vinyl in this library (index 48). -- KB -#entry( -# index = 57, -# label = "C-*RCR2", -# group = -#""" -#1 * X u0 p0 c0 {2,S} -#2 C u0 p0 c0 {1,S} {3,D} {4,S} -#3 C u0 p0 c0 {2,D} {5,S} {6,S} -#4 R u0 p0 c0 {2,S} -#5 R u0 p0 c0 {3,S} -#6 R u0 p0 c0 {3,S} -#""", -# thermo=ThermoData( -# Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), -# Cpdata=([0.18, 1.6, 2.46, 2.99, 3.55, 3.79, 3.99], 'cal/(mol*K)'), -# H298=(-75.37, 'kcal/mol'), -# S298=(-48.91, 'cal/(mol*K)'), -# ), -# shortDesc=u"""Came from HC-CH2 single-bonded on Pt(111)""", -# longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. -# DFT binding energy: -2.790 eV. -# Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.09643 eV, gamma_C(X) = 0.250. -# -# CR2 -# || -# C-R -# | -#*********** -#""", -# metal = "Pt", -# facet = "111", -#) +entry( + index = 57, + label = "C-*RCR2", + group = +""" +1 * X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.29, 4.86, 7.35, 9.04, 10.97, 11.92, 12.82], 'J/(mol*K)'), + H298=(-288.17, 'kJ/mol'), + S298=(-182.51, 'J/(mol*K)'), + ), + shortDesc=u"""Came from averaged CH2CCH3, CH2COH, CHCCH2, CHCH2, CHCHCH3 on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + + CR2 + || + C-R + | +*********** +""", + metal = "Pt", + facet = "111", +) entry( index = 58, @@ -1819,14 +1893,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0.9, 1.71, 2.25, 2.61, 3.03, 3.26, 3.57], 'cal/(mol*K)'), - H298=(-93.91, 'kcal/mol'), - S298=(-44.11, 'cal/(mol*K)'), + Cpdata=([1.78, 4.72, 6.6, 7.86, 9.39, 10.26, 11.34], 'J/(mol*K)'), + H298=(-372.23, 'kJ/mol'), + S298=(-179.04, 'J/(mol*K)'), ), - shortDesc=u"""Came from HC-CH3 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -3.580 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20205 eV, gamma_C(X) = 0.500. + shortDesc=u"""Came from averaged CH3*CCH3, CH3*COH, *CHCH2CH3, *CHCH3 on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. CR3 | @@ -2008,14 +2085,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.38, 2.19, 2.7, 3.02, 3.37, 3.53, 3.73], 'cal/(mol*K)'), - H298=(-63.82, 'kcal/mol'), - S298=(-36.89, 'cal/(mol*K)'), + Cpdata=([-0.65, 2.4, 4.38, 5.69, 7.2, 7.95, 8.71], 'J/(mol*K)'), + H298=(-282.27, 'kJ/mol'), + S298=(-161.1, 'J/(mol*K)'), ), - shortDesc=u"""Came from HCO single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -2.210 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52049 eV, gamma_C(X) = 0.250. + shortDesc=u"""Came from averaged HCO, COOH, CH3CO, CHCO, CH3CH2CO on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R | @@ -2040,14 +2120,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0.99, 2.22, 2.94, 3.34, 3.67, 3.78, 3.86], 'cal/(mol*K)'), - H298=(-57.18, 'kcal/mol'), - S298=(-45.92, 'cal/(mol*K)'), + Cpdata=([5.91, 10.27, 12.84, 14.27, 15.45, 15.81, 16.1], 'J/(mol*K)'), + H298=(-238.17, 'kJ/mol'), + S298=(-167.73, 'J/(mol*K)'), ), - shortDesc=u"""Came from HCO-h bidentate, double- and single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -1.900 eV. - Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_O2 = -1.030 eV, psi = 1.99512 eV, gamma_C1(X) = 0.500, gamma_O2(X) = 0.500. + shortDesc=u"""Came from HCO-bi double-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R | @@ -2072,14 +2155,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.53, 2.45, 2.96, 3.26, 3.59, 3.75, 3.92], 'cal/(mol*K)'), - H298=(-76.64, 'kcal/mol'), - S298=(-39.75, 'cal/(mol*K)'), + Cpdata=([-0.05, 2.82, 4.47, 5.52, 6.78, 7.48, 8.24], 'J/(mol*K)'), + H298=(-325.89, 'kJ/mol'), + S298=(-146.57, 'J/(mol*K)'), ), - shortDesc=u"""Came from HCOH double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -2.960 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.42191 eV, gamma_C(X) = 0.500. + shortDesc=u"""Came from averaged H*COH and CH3*COH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. OR | @@ -2099,8 +2185,23 @@ 1 * X u0 {2,[S,D,T,Q]} 2 C ux {1,[S,D,T,Q]} """, - thermo=u'C-*R3', - longDesc=u"""Thermo is currently for C-*R3. Maybe should average all the children instead?""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.31, 3.22, 5.55, 7.13, 8.99, 9.99, 11.1], 'J/(mol*K)'), + H298=(-359.63, 'kJ/mol'), + S298=(-173.0, 'J/(mol*K)'), + ), + shortDesc=u"""Averaged from all children on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** +""", + metal = "Pt", + facet = "111", ) entry( @@ -2123,13 +2224,28 @@ 1 * X u0 {2,[S,D]} 2 O ux {1,[S,D]} """, - thermo=u'O-*R', - longDesc=u"""Thermo is currently for O-*R. Maybe should average all the children instead?""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([5.66, 7.38, 8.31, 8.88, 9.52, 9.88, 10.36], 'J/(mol*K)'), + H298=(-215.12, 'kJ/mol'), + S298=(-155.61, 'J/(mol*K)'), + ), + shortDesc=u"""Averaged from all children on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** +""", + metal = "Pt", + facet = "111", ) entry( index = 70, - label = "R*single_chemisorbed", + label = "R*single-chemisorbed", group = """ 1 * X u0 {2,[S,D,T,Q]} @@ -2137,11 +2253,19 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([-0.07, 1.05, 1.77, 2.43, 2.8, 3.08, 3.39], 'cal/(mol*K)'), - H298=(-48.58, 'kcal/mol'), - S298=(-38.17, 'cal/(mol*K)'), + Cpdata=([0.84, 4.02, 6.08, 7.46, 9.09, 9.97, 10.96], 'J/(mol*K)'), + H298=(-331.96, 'kJ/mol'), + S298=(-169.67, 'J/(mol*K)'), ), - shortDesc=u"""Average of C-*R3, N-*R2 and O-*R thermo. """, + shortDesc=u"""Averaged from all children on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** +""", metal = "Pt", facet = "111", ) @@ -2156,8 +2280,23 @@ 3 C u0 {1,[S,D]} {4,[S,D]} 4 C u0 {2,[S,D]} {3,[S,D]} """, - thermo=u'C-*R2C-*R2', - longDesc=u"""Thermo is currently for C-*R2C-*R2. Maybe should average all the children instead?""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.88, 5.67, 8.7, 10.62, 12.69, 13.65, 14.5], 'J/(mol*K)'), + H298=(-353.37, 'kJ/mol'), + S298=(-192.89, 'J/(mol*K)'), + ), + shortDesc=u"""Averaged from all children on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** +""", + metal = "Pt", + facet = "111", ) entry( @@ -2174,6 +2313,8 @@ longDesc=u"""Thermo is currently for C=*RN-*R. Maybe should average all the children instead?""", ) +#Changed the adjacency list because O can only have a single bond to the surface and another atom. +#Always 2 free electron pairs. BK 2023/1/10 entry( index = 73, label = "C*O*", @@ -2181,10 +2322,26 @@ """ 1 * X u0 {3,[S,D,T]} 2 X u0 {4,S} -3 C u0 {1,[S,D,T]} {4,[S,D,T]} -4 O u0 {2,S} {3,[S,D,T]} +3 C u0 {1,[S,D,T]} {4,S} +4 O u0 p2 {2,S} {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([7.34, 11.93, 14.46, 15.74, 16.6, 16.72, 16.63], 'J/(mol*K)'), + H298=(-149.6, 'kJ/mol'), + S298=(-169.0, 'J/(mol*K)'), + ), + shortDesc=u"""Averaged from all child nodes on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** """, - thermo=u'C=*RO-*', + metal = "Pt", + facet = "111", ) entry( @@ -2213,11 +2370,19 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.51, 2.68, 3.31, 3.65, 3.92, 4.00, 4.02], 'cal/(mol*K)'), - H298=(-45.455, 'kcal/mol'), - S298=(-43.39, 'cal/(mol*K)'), + Cpdata=([1.59, 6.37, 9.34, 11.19, 13.12, 13.99, 14.74], 'J/(mol*K)'), + H298=(-330.73, 'kJ/mol'), + S298=(-190.23, 'J/(mol*K)'), ), - shortDesc=u"""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """, + shortDesc=u"""Averaged from all child nodes on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** +""", metal = "Pt", facet = "111", ) @@ -2232,11 +2397,19 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.23, 1.71, 2.00, 2.19, 2.39, 2.50, 2.61], 'cal/(mol*K)'), - H298=(-7.937, 'kcal/mol'), - S298=(-20.48, 'cal/(mol*K)'), + Cpdata=([7.25, 8.33, 8.9, 9.23, 9.56, 9.7, 9.8], 'J/(mol*K)'), + H298=(-56.05, 'kJ/mol'), + S298=(-125.18, 'J/(mol*K)'), ), - shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """, + shortDesc=u"""Averaged of (CR4)*, (CR3)*, and (OR2)* (nitrogen is not included) on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** +""", metal = "Pt", facet = "111", ) @@ -2312,8 +2485,21 @@ 4 R u0 {2,S} 5 R u0 {2,S} """, - thermo=u'(CR2CR)*', - longDesc=u"""Perhaps should be an average?""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([6.54, 7.68, 8.34, 8.74, 9.14, 9.32, 9.44], 'J/(mol*K)'), + H298=(-74.45, 'kJ/mol'), + S298=(-130.43, 'J/(mol*K)'), + ), + shortDesc=u"""Averaged from all children on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** +""", metal = "Pt", facet = "111", ) @@ -2392,15 +2578,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([1.02, 1.36, 1.56, 1.69, 1.82, 1.89, 1.95], 'cal/(mol*K)'), - H298=(-10.488, 'kcal/mol'), - S298=(-10.33, 'cal/(mol*K)'), + Cpdata=([1.69, 1.89, 2.02, 2.13, 2.46, 2.9, 3.96], 'J/(mol*K)'), + H298=(-59.58, 'kJ/mol'), + S298=(-115.19, 'J/(mol*K)'), ), - shortDesc=u"""Came from CH-CH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.200 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20021 eV, gamma_C(X) = 0.000. - The two lowest frequencies, 8.5 and 8.7 cm-1, where replaced by the 2D gas model. + shortDesc=u"""Came from averaged CHCH and CHCCH3 on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. RC#CR : @@ -2484,14 +2672,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([-0.98, 0.54, 1.55, 2.21, 2.95, 3.32, 3.69], 'cal/(mol*K)'), - H298=(-102.06, 'kcal/mol'), - S298=(-48.06, 'cal/(mol*K)'), + Cpdata=([2.94, 6.26, 8.08, 9.18, 10.4, 11.04, 11.77], 'J/(mol*K)'), + H298=(-429.79, 'kJ/mol'), + S298=(-168.79, 'J/(mol*K)'), ), - shortDesc=u"""Came from C=CH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -3.980 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.60024 eV, gamma_C(X) = 0.500. + shortDesc=u"""Came from averaged *CCH2, *CCCH2, *CCO on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. C || @@ -2520,15 +2711,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([2.02, 3.22, 3.83, 4.11, 4.25, 4.22, 4.11], 'cal/(mol*K)'), - H298=(-14.92, 'kcal/mol'), - S298=(-41.48, 'cal/(mol*K)'), + Cpdata=([8.78, 13.6, 16.07, 17.2, 17.75, 17.62, 17.16], 'J/(mol*K)'), + H298=(-61.03, 'kJ/mol'), + S298=(-170.27, 'J/(mol*K)'), ), - shortDesc=u"""Came from H2CO-h bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). - Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.236 eV. - Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_O2 = -1.030 eV, psi = 1.96700 eV, gamma_C1(X) = 0.250, gamma_O2(X) = 0.500. + shortDesc=u"""Came from H2CO-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R2C--O | | @@ -2552,12 +2745,17 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0.5, 1.37, 1.81, 2.02, 2.14, 2.13, 2.08], 'cal/(mol*K)'), - H298=(-1.0, 'kcal/mol'), - S298=(-33.14, 'cal/(mol*K)'), + Cpdata=([7.43, 9.04, 9.92, 10.43, 10.9, 11.07, 11.17], 'J/(mol*K)'), + H298=(-76.74, 'kJ/mol'), + S298=(-143.86, 'J/(mol*K)'), ), - shortDesc=u"""Made up by Emily""", - longDesc=u""" + shortDesc=u"""Came from averaged CH2CH2, CH3CHCH2, CH2CCH2 on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. R2C=CR : *********** @@ -2567,9 +2765,989 @@ ) +entry( + index = 90, + label = "C=*RC-*R", + group = +""" +1 * X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 R u0 p0 c0 {3,S} +6 R!H u0 p0 c0 {4,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-5.37, 0.67, 4.68, 7.31, 10.25, 11.63, 12.69], 'J/(mol*K)'), + H298=(-396.35, 'kJ/mol'), + S298=(-202.17, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCO-bi double-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + RC---C=R + || | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 91, + label = "C#*C-*R", + group = +""" +1 * X u0 p0 c0 {3,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 R!H u0 p0 c0 {4,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.41, 8.3, 11.6, 13.47, 15.23, 15.91, 16.41], 'J/(mol*K)'), + H298=(-440.28, 'kJ/mol'), + S298=(-204.35, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CCCH2-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + C---C=R + ||| | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 92, + label = "C#*C-*R2", + group = +""" +1 * X u0 p0 c0 {3,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 R u0 p0 c0 {4,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.9, 4.58, 8.22, 10.59, 13.24, 14.53, 15.76], 'J/(mol*K)'), + H298=(-436.46, 'kJ/mol'), + S298=(-201.88, 'J/(mol*K)'), + ), + shortDesc=u"""Came from averaged *C*CH2 and *C*CHCH3 on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + C---CR2 + ||| | +*********** +""", + metal = "Pt", + facet = "111", +) + + +entry( + index = 93, + label = "C-*R2C-*R", + group = +""" +1 * X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,D} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +7 R!H u0 p0 c0 {4,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([6.18, 10.54, 13.14, 14.74, 16.34, 16.95, 17.2], 'J/(mol*K)'), + H298=(-179.99, 'kJ/mol'), + S298=(-191.92, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CH2CCH2-bi single and single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + R2C--C=R + | | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 95, + label = "C-*RC-*R", + group = +""" +1 * X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.8, 1.82, 4.66, 6.68, 9.21, 10.78, 13.11], 'J/(mol*K)'), + H298=(-227.58, 'kJ/mol'), + S298=(-194.29, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCCH3-bi single and single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + RC==CR + | | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 96, + label = "C#*C=*R", + group = +""" +1 * X u0 p0 c0 {3,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.0, 1.29, 3.27, 4.54, 5.97, 6.69, 7.48], 'J/(mol*K)'), + H298=(-488.53, 'kJ/mol'), + S298=(-158.38, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CCCH3-bi triple and double-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + C--CR + ||| || +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 97, + label = "C=*=R-C-*R2", + group = +""" +1 * X u0 p0 c0 {3,D} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {1,D} {4,D} +4 R u0 p0 c0 {3,D} {5,S} +5 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +6 R u0 p0 c0 {5,S} +7 R u0 p0 c0 {5,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-3.01, 2.84, 6.84, 9.5, 12.5, 13.99, 15.5], 'J/(mol*K)'), + H298=(-543.25, 'kJ/mol'), + S298=(-229.45, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CCHCH2-bi double-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + C=R--CR2 + || | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 98, + label = "R2C-*-R-C-*R2", + group = +""" +1 * X u0 p0 c0 {3,S} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 R u0 p0 c0 {3,S} {5,S} +5 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +6 R u0 p0 c0 {5,S} +7 R u0 p0 c0 {5,S} +8 R u0 p0 c0 {3,S} +9 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.02, 3.61, 7.1, 9.67, 12.99, 14.82, 16.51], 'J/(mol*K)'), + H298=(-389.14, 'kJ/mol'), + S298=(-209.34, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CH2CH2CH2-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + R2C--R--CR2 + | | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 99, + label = "RC=*-R=C-*R", + group = +""" +1 * X u0 p0 c0 {3,D} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {1,D} {4,S} {6,S} +4 R u0 p0 c0 {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {5,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-6.06, -1.1, 2.74, 5.57, 9.12, 11.14, 13.63], 'J/(mol*K)'), + H298=(-612.92, 'kJ/mol'), + S298=(-200.99, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCHCH-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + RC--R==CR + || | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 100, + label = "RC-*=R-C-*R2", + group = +""" +1 * X u0 p0 c0 {3,S} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 R u0 p0 c0 {3,D} {5,S} +5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {5,S} +8 R u0 p0 c0 {5,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.12, 6.05, 9.54, 11.64, 13.78, 14.75, 15.73], 'J/(mol*K)'), + H298=(-426.75, 'kJ/mol'), + S298=(-227.78, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCHCH2-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + RC==R--CR2 + | | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 101, + label = "RC=*-R-C-*R2", + group = +""" +1 * X u0 p0 c0 {3,D} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {1,D} {4,S} {6,S} +4 R u0 p0 c0 {3,S} {5,S} +5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {5,S} +8 R u0 p0 c0 {5,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-7.57, -2.61, 1.61, 4.87, 9.19, 11.68, 14.45], 'J/(mol*K)'), + H298=(-529.03, 'kJ/mol'), + S298=(-222.29, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCH2CH2-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + RC--R--CR2 + || | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 102, + label = "RC-*=R=C-*R", + group = +""" +1 * X u0 p0 c0 {3,S} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 R u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {5,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.01, 7.65, 10.53, 12.32, 14.26, 15.17, 16.03], 'J/(mol*K)'), + H298=(-370.79, 'kJ/mol'), + S298=(-196.35, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCCH-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + RC==R==CR + | | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 103, + label = "RC-*=R=C=*", + group = +""" +1 * X u0 p0 c0 {3,S} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 R u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.81, 3.88, 6.24, 7.94, 10.04, 11.14, 12.17], 'J/(mol*K)'), + H298=(-432.93, 'kJ/mol'), + S298=(-179.15, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCC-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + RC==R==C + | || +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 104, + label = "O-*-R-O-*", + group = +""" +1 * X u0 p0 c0 {3,S} +2 X u0 p0 c0 {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 R u0 p0 c0 {3,S} {5,S} +5 O u0 p2 c0 {2,S} {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.33, 6.34, 8.03, 9.06, 10.2, 10.82, 11.57], 'J/(mol*K)'), + H298=(-354.62, 'kJ/mol'), + S298=(-179.72, 'J/(mol*K)'), + ), + shortDesc=u"""Came from averaged CO3-bi and H2CO2-bi on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + O--R--O + | | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 105, + label = "RC-*=R-O-*", + group = +""" +1 * X u0 p0 c0 {3,S} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 R u0 p0 c0 {3,D} {5,S} +5 O u0 p2 c0 {2,S} {4,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.77, 6.69, 9.4, 11.28, 13.55, 14.75, 15.95], 'J/(mol*K)'), + H298=(-446.49, 'kJ/mol'), + S298=(-211.15, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCHO-bi single and single -bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + RC==R--O + | | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 106, + label = "C-*R2", + group = +""" +1 * X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 R!H u0 px c0 {2,D} +4 R u0 px c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.32, 3.63, 5.87, 7.37, 9.08, 9.94, 10.77], 'J/(mol*K)'), + H298=(-285.22, 'kJ/mol'), + S298=(-171.81, 'J/(mol*K)'), + ), + shortDesc=u"""Averaged from all children on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 107, + label = "C=*RCR2", + group = +""" +1 * X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 c0 {2,D} +6 R u0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.82, 4.08, 6.24, 7.7, 9.5, 10.49, 11.57], 'J/(mol*K)'), + H298=(-379.17, 'kJ/mol'), + S298=(-179.05, 'J/(mol*K)'), + ), + shortDesc=u"""Came from averaged CHCHCH2 and CHCHO on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + + CR2 + | + C-R + || +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 108, + label = "C#*CR2", + group = +""" +1 * X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,T} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.45, 2.64, 4.89, 6.54, 8.67, 9.9, 11.29], 'J/(mol*K)'), + H298=(-565.15, 'kJ/mol'), + S298=(-180.28, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CCHCH2 and CCHO triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + + CR2 + | + C + ||| +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 109, + label = "O-*CR2", + group = +""" +1 * X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 O u0 p2 c0 {1,S} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([11.17, 13.37, 14.54, 15.21, 15.91, 16.23, 16.51], 'J/(mol*K)'), + H298=(-228.04, 'kJ/mol'), + S298=(-194.23, 'J/(mol*K)'), + ), + shortDesc=u"""Came from averaged on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + + CR2 + | + O + | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 110, + label = "(R3COR)*", + group = +""" +1 * X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([8.44, 9.53, 10.02, 10.25, 10.41, 10.45, 10.47], 'J/(mol*K)'), + H298=(-57.56, 'kJ/mol'), + S298=(-139.36, 'J/(mol*K)'), + ), + shortDesc=u"""Came from averaged CH3OH, CH3OCH3, H2CO2H2, CH3OCH2OH on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + + R3C-OR + : +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 111, + label = "C*RC*", + group = +""" +1 * X u0 {3,[S,D,T]} +2 X u0 {4,[S,D,T]} +3 C u0 {1,[S,D,T]} {5,[S,D,T]} +4 C u0 {2,[S,D,T]} {5,[S,D,T]} +5 R u0 {3,[S,D,T]} {4,[S,D,T]} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.71, 5.77, 9.02, 11.15, 13.56, 14.75, 15.84], 'J/(mol*K)'), + H298=(-461.69, 'kJ/mol'), + S298=(-209.35, 'J/(mol*K)'), + ), + shortDesc=u"""Averaged from all child nodes on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 112, + label = "R*bridged-bidentate", + group = +""" +1 * X u0 {3,[S,D,T]} +2 X u0 {4,[S,D,T]} +3 R!H ux {1,[S,D,T]} {5,[S,D,T]} +4 R!H ux {2,[S,D,T]} {5,[S,D,T]} +5 R!H ux {3,[S,D,T]} {4,[S,D,T]} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.19, 5.91, 8.92, 10.88, 13.11, 14.22, 15.28], 'J/(mol*K)'), + H298=(-446.4, 'kJ/mol'), + S298=(-205.52, 'J/(mol*K)'), + ), + shortDesc=u"""Averaged from all child nodes on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 113, + label = "C*RO*", + group = +""" +1 * X u0 {3,[S,D,T]} +2 X u0 {4,S} +3 C u0 {1,[S,D,T]} {5,[S,D,T]} +4 O u0 p2 {2,S} {5,S} +5 R u0 {3,[S,D,T]} {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.77, 6.69, 9.4, 11.28, 13.55, 14.75, 15.95], 'J/(mol*K)'), + H298=(-446.49, 'kJ/mol'), + S298=(-211.15, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCHO-bi single and single -bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 114, + label = "O*RO*", + group = +""" +1 * X u0 p0 c0 {3,S} +2 X u0 p0 c0 {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 R u0 p0 c0 {3,S} {5,S} +5 O u0 p2 c0 {2,S} {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.33, 6.34, 8.03, 9.06, 10.2, 10.82, 11.57], 'J/(mol*K)'), + H298=(-354.62, 'kJ/mol'), + S298=(-179.72, 'J/(mol*K)'), + ), + shortDesc=u"""Came from averaged CO3-bi and H2CO2-bi on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + O--R--O + | | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 115, + label = "C#*-R-C-*R2", + group = +""" +1 * X u0 p0 c0 {3,T} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {1,T} {4,S} +4 R u0 p0 c0 {3,S} {5,S} +5 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +6 R u0 p0 c0 {5,S} +7 R u0 p0 c0 {5,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.53, 3.81, 6.89, 9.14, 12.06, 13.73, 15.5], 'J/(mol*K)'), + H298=(-477.2, 'kJ/mol'), + S298=(-200.61, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CCH2CH2-bi double-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + C--R--CR2 + ||| | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 116, + label = "C#*-R=C-*R", + group = +""" +1 * X u0 p0 c0 {3,T} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {1,T} {4,S} +4 R u0 p0 c0 {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {6,S} +6 R u0 p0 c0 {5,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([6.8, 11.4, 13.67, 14.88, 16.0, 16.45, 16.74], 'J/(mol*K)'), + H298=(-402.33, 'kJ/mol'), + S298=(-202.29, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCHC-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + C--R==CR2 + ||| | +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 116, + label = "C#*-R-C#*", + group = +""" +1 * X u0 p0 c0 {3,T} +2 X u0 p0 c0 {5,T} +3 C u0 p0 c0 {1,T} {4,S} +4 R u0 p0 c0 {3,S} {5,S} +5 C u0 p0 c0 {2,T} {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-4.88, 4.76, 10.17, 13.18, 15.82, 16.67, 17.03], 'J/(mol*K)'), + H298=(-671.16, 'kJ/mol'), + S298=(-243.65, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CCH2C-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + C--R--C + ||| ||| +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 117, + label = "RC=*-R-C=*R", + group = +""" +1 * X u0 p0 c0 {3,D} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {1,D} {4,S} {6,S} +4 R u0 p0 c0 {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {7,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {5,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([5.9, 10.63, 13.33, 14.98, 16.74, 17.49, 17.8], 'J/(mol*K)'), + H298=(-230.02, 'kJ/mol'), + S298=(-203.94, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCH2CH-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + RC--R--CR + || || +*********** +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 118, + label = "C#*-R-C=*R", + group = +""" +1 * X u0 p0 c0 {3,T} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {1,T} {4,S} +4 R u0 p0 c0 {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 R u0 p0 c0 {5,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.0, 5.76, 9.53, 11.98, 14.68, 15.93, 16.88], 'J/(mol*K)'), + H298=(-457.3, 'kJ/mol'), + S298=(-222.49, 'J/(mol*K)'), + ), + shortDesc=u"""Came from CHCH2C-bi single-bonded on Pt(111)""", + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. + See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. + C--R--CR + ||| || +*********** +""", + metal = "Pt", + facet = "111", +) + + tree( """ L1: R* + L2: R*bridged-bidentate + L3: C*RC* + L4: C=*=R-C-*R2 + L4: R2C-*-R-C-*R2 + L4: RC=*-R=C-*R + L4: RC-*=R-C-*R2 + L4: RC=*-R-C-*R2 + L4: RC-*=R=C-*R + L4: RC-*=R=C=* + L4: C#*-R-C-*R2 + L4: C#*-R=C-*R + L4: C#*-R-C#* + L4: RC=*-R-C=*R + L4: C#*-R-C=*R + L3: C*RO* + L4: RC-*=R-O-* + L3: O*RO* + L4: O-*-R-O-* L2: R*bidentate L3: C*C* L4: C-*C-* @@ -2577,6 +3755,12 @@ L4: C-*R2C-*R2 L4: C-*R2C=*R L4: C-*RC=* + L4: C=*RC-*R + L4: C#*C-*R + L4: C#*C-*R2 + L4: C#*C=*R + L4: C-*R2C-*R + L4: C-*RC-*R L3: C*N* L4: C-*R2N=* L4: C-*R2N-*R @@ -2592,17 +3776,19 @@ L3: N*O* L4: N=*O-* L3: O*O* - L2: R*single_chemisorbed + L2: R*single-chemisorbed L3: C* L4: Cq* L4: C#*R L5: C#*CR3 L5: C#*NR2 L5: C#*OR + L5: C#*CR2 L4: C=*R2 L5: C=*RCR3 L5: C=*RNR2 L5: C=*ROR + L5: C=*RCR2 L4: C=*(=R) L5: C=*(=C) L5: C=*(=NR) @@ -2611,7 +3797,9 @@ L5: C-*R2NR2 L5: C-*R2OR L5: C-*RNR + L4: C-*R2 L5: C-*RO + L5: C-*RCR2 L3: N* L4: N#* L4: N=*R @@ -2629,6 +3817,7 @@ L4: O=* L4: O-*R L5: O-*CR3 + L5: O-*CR2 L5: O-*NR2 L5: O-*OR L2: R*vdW @@ -2651,5 +3840,6 @@ L4: (NRNR)* L3: (OR2)* L4: (OROR)* + L4: (R3COR)* """, ) From fbe2f8e019916e887e28e3ff0712816f92a14e23 Mon Sep 17 00:00:00 2001 From: Bjarne Kreitz Date: Wed, 6 Mar 2024 17:40:59 -0500 Subject: [PATCH 02/15] fix tree errors --- input/thermo/groups/adsorptionPt111.py | 108 +++++++++---------------- 1 file changed, 36 insertions(+), 72 deletions(-) diff --git a/input/thermo/groups/adsorptionPt111.py b/input/thermo/groups/adsorptionPt111.py index 9deba4f92f..83149dd02d 100644 --- a/input/thermo/groups/adsorptionPt111.py +++ b/input/thermo/groups/adsorptionPt111.py @@ -2275,10 +2275,10 @@ label = "C*C*", group = """ -1 * X u0 {3,[S,D]} -2 X u0 {4,[S,D]} -3 C u0 {1,[S,D]} {4,[S,D]} -4 C u0 {2,[S,D]} {3,[S,D]} +1 * X u0 {3,[S,D,T]} +2 X u0 {4,[S,D,T]} +3 C u0 {1,[S,D,T]} {4,[S,D,T]} +4 C u0 {2,[S,D,T]} {3,[S,D,T]} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), @@ -2971,7 +2971,7 @@ 1 * X u0 p0 c0 {3,D} 2 X u0 p0 c0 {5,S} 3 C u0 p0 c0 {1,D} {4,D} -4 R u0 p0 c0 {3,D} {5,S} +4 R!H u0 p0 c0 {3,D} {5,S} 5 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} 6 R u0 p0 c0 {5,S} 7 R u0 p0 c0 {5,S} @@ -3005,7 +3005,7 @@ 1 * X u0 p0 c0 {3,S} 2 X u0 p0 c0 {5,S} 3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -4 R u0 p0 c0 {3,S} {5,S} +4 R!H u0 p0 c0 {3,S} {5,S} 5 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} 6 R u0 p0 c0 {5,S} 7 R u0 p0 c0 {5,S} @@ -3041,7 +3041,7 @@ 1 * X u0 p0 c0 {3,D} 2 X u0 p0 c0 {5,S} 3 C u0 p0 c0 {1,D} {4,S} {6,S} -4 R u0 p0 c0 {3,S} {5,D} +4 R!H u0 p0 c0 {3,S} {5,D} 5 C u0 p0 c0 {2,S} {4,D} {7,S} 6 R u0 p0 c0 {3,S} 7 R u0 p0 c0 {5,S} @@ -3075,7 +3075,7 @@ 1 * X u0 p0 c0 {3,S} 2 X u0 p0 c0 {5,S} 3 C u0 p0 c0 {1,S} {4,D} {6,S} -4 R u0 p0 c0 {3,D} {5,S} +4 R!H u0 p0 c0 {3,D} {5,S} 5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} 6 R u0 p0 c0 {3,S} 7 R u0 p0 c0 {5,S} @@ -3110,7 +3110,7 @@ 1 * X u0 p0 c0 {3,D} 2 X u0 p0 c0 {5,S} 3 C u0 p0 c0 {1,D} {4,S} {6,S} -4 R u0 p0 c0 {3,S} {5,S} +4 R!H u0 p0 c0 {3,S} {5,S} 5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} 6 R u0 p0 c0 {3,S} 7 R u0 p0 c0 {5,S} @@ -3145,7 +3145,7 @@ 1 * X u0 p0 c0 {3,S} 2 X u0 p0 c0 {5,S} 3 C u0 p0 c0 {1,S} {4,D} {6,S} -4 R u0 p0 c0 {3,D} {5,D} +4 R!H u0 p0 c0 {3,D} {5,D} 5 C u0 p0 c0 {2,S} {4,D} {7,S} 6 R u0 p0 c0 {3,S} 7 R u0 p0 c0 {5,S} @@ -3179,7 +3179,7 @@ 1 * X u0 p0 c0 {3,S} 2 X u0 p0 c0 {5,D} 3 C u0 p0 c0 {1,S} {4,D} {6,S} -4 R u0 p0 c0 {3,D} {5,D} +4 R!H u0 p0 c0 {3,D} {5,D} 5 C u0 p0 c0 {2,D} {4,D} 6 R u0 p0 c0 {3,S} """, @@ -3206,13 +3206,13 @@ entry( index = 104, - label = "O-*-R-O-*", + label = "O-*-C-O-*", group = """ 1 * X u0 p0 c0 {3,S} 2 X u0 p0 c0 {5,S} 3 O u0 p2 c0 {1,S} {4,S} -4 R u0 p0 c0 {3,S} {5,S} +4 C u0 p0 c0 {3,S} {5,S} 5 O u0 p2 c0 {2,S} {4,S} """, thermo=ThermoData( @@ -3244,7 +3244,7 @@ 1 * X u0 p0 c0 {3,S} 2 X u0 p0 c0 {5,S} 3 C u0 p0 c0 {1,S} {4,D} {6,S} -4 R u0 p0 c0 {3,D} {5,S} +4 R!H u0 p0 c0 {3,D} {5,S} 5 O u0 p2 c0 {2,S} {4,S} 6 R u0 p0 c0 {3,S} """, @@ -3307,7 +3307,7 @@ 2 C u0 p0 c0 {3,S} {4,S} {5,D} 3 C u0 p0 c0 {1,D} {2,S} {6,S} 4 R u0 p0 c0 {2,S} -5 R u0 c0 {2,D} +5 R!H u0 c0 {2,D} 6 R u0 c0 {3,S} """, thermo=ThermoData( @@ -3343,7 +3343,7 @@ 2 C u0 p0 c0 {3,S} {4,S} {5,D} 3 C u0 p0 c0 {1,T} {2,S} 4 R u0 p0 c0 {2,S} -5 R u0 c0 {2,D} +5 R!H u0 c0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), @@ -3378,7 +3378,7 @@ 2 C u0 p0 c0 {3,S} {4,S} {5,D} 3 O u0 p2 c0 {1,S} {2,S} 4 R u0 p0 c0 {2,S} -5 R u0 c0 {2,D} +5 R!H u0 c0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), @@ -3406,41 +3406,6 @@ entry( index = 110, - label = "(R3COR)*", - group = -""" -1 * X u0 p0 c0 -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 O u0 p2 c0 {2,S} {7,S} -4 R u0 p0 c0 {2,S} -5 R u0 p0 c0 {2,S} -6 R u0 p0 c0 {2,S} -7 R u0 p0 c0 {3,S} -""", - thermo=ThermoData( - Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([8.44, 9.53, 10.02, 10.25, 10.41, 10.45, 10.47], 'J/(mol*K)'), - H298=(-57.56, 'kJ/mol'), - S298=(-139.36, 'J/(mol*K)'), - ), - shortDesc=u"""Came from averaged CH3OH, CH3OCH3, H2CO2H2, CH3OCH2OH on Pt(111)""", - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. - See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. - - R3C-OR - : -*********** -""", - metal = "Pt", - facet = "111", -) - -entry( - index = 111, label = "C*RC*", group = """ @@ -3448,7 +3413,7 @@ 2 X u0 {4,[S,D,T]} 3 C u0 {1,[S,D,T]} {5,[S,D,T]} 4 C u0 {2,[S,D,T]} {5,[S,D,T]} -5 R u0 {3,[S,D,T]} {4,[S,D,T]} +5 R!H u0 {3,[S,D,T]} {4,[S,D,T]} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), @@ -3470,7 +3435,7 @@ ) entry( - index = 112, + index = 111, label = "R*bridged-bidentate", group = """ @@ -3500,7 +3465,7 @@ ) entry( - index = 113, + index = 112, label = "C*RO*", group = """ @@ -3508,7 +3473,7 @@ 2 X u0 {4,S} 3 C u0 {1,[S,D,T]} {5,[S,D,T]} 4 O u0 p2 {2,S} {5,S} -5 R u0 {3,[S,D,T]} {4,S} +5 R!H u0 {3,[S,D,T]} {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), @@ -3529,15 +3494,15 @@ ) entry( - index = 114, + index = 113, label = "O*RO*", group = """ 1 * X u0 p0 c0 {3,S} -2 X u0 p0 c0 {5,S} -3 O u0 p2 c0 {1,S} {4,S} -4 R u0 p0 c0 {3,S} {5,S} -5 O u0 p2 c0 {2,S} {4,S} +2 X u0 p0 c0 {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {5,S} +5 R!H u0 p0 c0 {3,S} {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), @@ -3561,14 +3526,14 @@ ) entry( - index = 115, + index = 114, label = "C#*-R-C-*R2", group = """ 1 * X u0 p0 c0 {3,T} 2 X u0 p0 c0 {5,S} 3 C u0 p0 c0 {1,T} {4,S} -4 R u0 p0 c0 {3,S} {5,S} +4 R!H u0 p0 c0 {3,S} {5,S} 5 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} 6 R u0 p0 c0 {5,S} 7 R u0 p0 c0 {5,S} @@ -3595,14 +3560,14 @@ ) entry( - index = 116, + index = 115, label = "C#*-R=C-*R", group = """ 1 * X u0 p0 c0 {3,T} 2 X u0 p0 c0 {5,S} 3 C u0 p0 c0 {1,T} {4,S} -4 R u0 p0 c0 {3,S} {5,D} +4 R!H u0 p0 c0 {3,S} {5,D} 5 C u0 p0 c0 {2,S} {4,D} {6,S} 6 R u0 p0 c0 {5,S} """, @@ -3619,7 +3584,7 @@ following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF',fmax=2.5e-2. See Kreitz et al. 2023 (DOI:10.1021/acscatal.2c03378) for details on the DFT method. - C--R==CR2 + C--R==CR ||| | *********** """, @@ -3635,7 +3600,7 @@ 1 * X u0 p0 c0 {3,T} 2 X u0 p0 c0 {5,T} 3 C u0 p0 c0 {1,T} {4,S} -4 R u0 p0 c0 {3,S} {5,S} +4 R!H u0 p0 c0 {3,S} {5,S} 5 C u0 p0 c0 {2,T} {4,S} """, thermo=ThermoData( @@ -3667,7 +3632,7 @@ 1 * X u0 p0 c0 {3,D} 2 X u0 p0 c0 {5,D} 3 C u0 p0 c0 {1,D} {4,S} {6,S} -4 R u0 p0 c0 {3,S} {5,S} +4 R!H u0 p0 c0 {3,S} {5,S} 5 C u0 p0 c0 {2,D} {4,S} {7,S} 6 R u0 p0 c0 {3,S} 7 R u0 p0 c0 {5,S} @@ -3701,7 +3666,7 @@ 1 * X u0 p0 c0 {3,T} 2 X u0 p0 c0 {5,D} 3 C u0 p0 c0 {1,T} {4,S} -4 R u0 p0 c0 {3,S} {5,S} +4 R!H u0 p0 c0 {3,S} {5,S} 5 C u0 p0 c0 {2,D} {4,S} {6,S} 6 R u0 p0 c0 {5,S} """, @@ -3747,7 +3712,7 @@ L3: C*RO* L4: RC-*=R-O-* L3: O*RO* - L4: O-*-R-O-* + L4: O-*-C-O-* L2: R*bidentate L3: C*C* L4: C-*C-* @@ -3796,10 +3761,10 @@ L5: C-*R2CR3 L5: C-*R2NR2 L5: C-*R2OR - L5: C-*RNR L4: C-*R2 L5: C-*RO L5: C-*RCR2 + L5: C-*RNR L3: N* L4: N#* L4: N=*R @@ -3840,6 +3805,5 @@ L4: (NRNR)* L3: (OR2)* L4: (OROR)* - L4: (R3COR)* """, ) From fe8f5bf2065a7eb50efa7c013cb1036c90c25faa Mon Sep 17 00:00:00 2001 From: Bjarne Kreitz Date: Mon, 25 Mar 2024 16:51:23 -0400 Subject: [PATCH 03/15] add metadata and adjust names --- input/thermo/groups/adsorptionPt111.py | 204 +++++++++++++------------ 1 file changed, 104 insertions(+), 100 deletions(-) diff --git a/input/thermo/groups/adsorptionPt111.py b/input/thermo/groups/adsorptionPt111.py index 83149dd02d..5c8942db41 100644 --- a/input/thermo/groups/adsorptionPt111.py +++ b/input/thermo/groups/adsorptionPt111.py @@ -2,11 +2,15 @@ # encoding: utf-8 name = "Surface Adsorption Corrections Pt(111)" -shortDesc = u"Surface adsorption Pt(111), Blondal 2018 & Kreitz 2023" +shortDesc = u"Surface adsorption corrections Pt(111)" longDesc = u""" -Changes due to adsorbing on a surface. -Here, Pt(111) -Note: "-h" means "horizontal" +Changes in thermophysical properties due to adsorption on a surface, here Pt(111). Adsorption corrections are based on DFT calculations performed by Katrin Blondal and +Bjarne Kreitz (Brown University). The computational methods and details are explained in Kreitz, Blöndal, Goldsmith et al. ACS Catal, 2022, 12, +11137-11151 (https://doi.org/10.1021/acscatal.2c03378) and Kreitz, Goldsmith et al., Angew. Chem. Int. Ed., 2023, 62, e202306514 (https://onlinelibrary.wiley.com/doi/10.1002/anie.202306514). +The calculation of the adsorption corrections is explained in detail in the SI. +If you use these adsorption corrections database in your work, please cite the publications mentioned above. + +TODO: Update adsorption corrections for N containing molecules. """ entry( @@ -84,7 +88,7 @@ # H298=(-1.45, 'kcal/mol'), # S298=(-7.73, 'cal/(mol*K)'), # ), -# shortDesc=u"""Came from H2 vdW-bonded on Pt(111)""", +# shortDesc=u"""Came from H2 physisorbed on Pt(111)""", # longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. # DFT binding energy: -0.054 eV. # Linear scaling parameters: ref_adatom_H = -2.479 eV, psi = -0.05448 eV, gamma_H(X) = 0.000. @@ -114,7 +118,7 @@ H298=(-49.08, 'kJ/mol'), S298=(-123.53, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged H2O, HOOH, CH3OH, HCOOH, CH3CH2OH, CH3OCH3, CH3OCH2OH on Pt(111)""", + shortDesc=u"""Came from averaged H2OX, HOOHX, CH3OHX, HCOOHX, CH3CH2OHX, CH3OCH3X, CH3OCH2OHX on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -145,7 +149,7 @@ H298=(-194.2, 'kJ/mol'), S298=(-157.49, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged *OCH3, *OH, *OCH2CH3, HC*O3, HC*OO, *OCHCH2, *OOH, *OCH2OH on Pt(111)""", + shortDesc=u"""Came from averaged XOCH3, XOH, XOCH2CH3, HOC(O)XO, HC(O)XO, XOCHCH2, XOOH, XOCH2OH on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -180,7 +184,7 @@ H298=(-63.01, 'kJ/mol'), S298=(-110.35, 'J/(mol*K)'), ), - shortDesc=u"""Came from HOOH vdW-bonded on Pt(111)""", + shortDesc=u"""Came from HOOHX physisorbed on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -214,7 +218,7 @@ H298=(-107.21, 'kJ/mol'), S298=(-167.43, 'J/(mol*K)'), ), - shortDesc=u"""Came from O2-bi bidentate, twice single-bonded on Pt(111)""", + shortDesc=u"""Came from XOXO, twice single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -246,7 +250,7 @@ H298=(-134.04, 'kJ/mol'), S298=(-120.71, 'J/(mol*K)'), ), - shortDesc=u"""Came from OOH single-bonded on Pt(111)""", + shortDesc=u"""Came from XOOH single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -278,7 +282,7 @@ H298=(-382.56, 'kJ/mol'), S298=(-140.6, 'J/(mol*K)'), ), - shortDesc=u"""Came from O double-bonded on Pt(111)""", + shortDesc=u"""Came from XO double-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -311,7 +315,7 @@ H298=(-30.61, 'kcal/mol'), S298=(-35.75, 'cal/(mol*K)'), ), - shortDesc=u"""Came from O-NH2 single-bonded on Pt(111)""", + shortDesc=u"""Came from XONH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.698 eV. Linear scaling parameters: ref_adatom_O = -3.586 eV, psi = 1.09537 eV, gamma_O(X) = 0.500. @@ -344,7 +348,7 @@ H298=(-182.55, 'kJ/mol'), S298=(-149.81, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged *OCH3, *OCH2CH3, and *OCH2OH on Pt(111)""", + shortDesc=u"""Came from averaged XOCH3, XOCH2CH3, and XOCH2OH on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -379,7 +383,7 @@ H298=(-16.11, 'kcal/mol'), S298=(-32.0, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NH3 vdW-bonded on Pt(111)""", + shortDesc=u"""Came from NH3X physisorbed on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.673 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.67337 eV, gamma_N(X) = 0.000. @@ -407,7 +411,7 @@ H298=(-53.39, 'kcal/mol'), S298=(-47.88, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NH2 single-bonded on Pt(111)""", + shortDesc=u"""Came from XNH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -2.030 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.58258 eV, gamma_N(X) = 0.333. @@ -435,7 +439,7 @@ H298=(-88.28, 'kcal/mol'), S298=(-40.72, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NH double-bonded on Pt(111)""", + shortDesc=u"""Came from XNH double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -3.440 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.54193 eV, gamma_N(X) = 0.667. @@ -462,7 +466,7 @@ H298=(-103.33, 'kcal/mol'), S298=(-32.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N triple-bonded on Pt(111)""", + shortDesc=u"""Came from XN triple-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -4.352 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = 0.00000 eV, gamma_N(X) = 1.000. @@ -493,7 +497,7 @@ H298=(-18.16, 'kcal/mol'), S298=(-32.2, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2N-OH vdW-bonded on Pt(111)""", + shortDesc=u"""Came from H2XNOH physisorbed on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.654 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.65407 eV, gamma_N(X) = 0.000. @@ -523,7 +527,7 @@ H298=(-39.84, 'kcal/mol'), S298=(-37.88, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-O vdW-bonded on Pt(111)""", + shortDesc=u"""Came from HNOX physisorbed on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.270 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -1.26632 eV, gamma_N(X) = 0.000. @@ -553,7 +557,7 @@ H298=(-44.41, 'kcal/mol'), S298=(-45.51, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-OH single-bonded on Pt(111)""", + shortDesc=u"""Came from HXNOH single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.370 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = 0.08004 eV, gamma_N(X) = 0.333. @@ -581,7 +585,7 @@ H298=(-47.5, 'kcal/mol'), S298=(-40.63, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NO single-bonded on Pt(111)""", + shortDesc=u"""Came from XNO single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.580 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.13417 eV, gamma_N(X) = 0.333. @@ -612,7 +616,7 @@ H298=(-42.57, 'kcal/mol'), S298=(-35.43, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NO-h bidentate, double- and single-bonded on Pt(111)""", + shortDesc=u"""Came from XNXO bidentate, double- and single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.390 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = 1.51181 eV, gamma_N(X) = 0.667. @@ -641,7 +645,7 @@ H298=(-70.93, 'kcal/mol'), S298=(-44.7, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NOH double-bonded on Pt(111)""", + shortDesc=u"""Came from XNOH double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -3.260 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.35381 eV, gamma_N(X) = 0.667. @@ -675,7 +679,7 @@ H298=(-26.81, 'kcal/mol'), S298=(-31.95, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2N-NH2 vdW-bonded on Pt(111)""", + shortDesc=u"""Came from NH2NH2X physisorbed on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.977 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.97746 eV, gamma_N(X) = 0.000. @@ -706,7 +710,7 @@ H298=(-24.31, 'kcal/mol'), S298=(-42.07, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-NH vdW-bonded on Pt(111)""", + shortDesc=u"""Came from NHNHX physisorbed on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.676 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.67607 eV, gamma_N(X) = 0.000. @@ -735,7 +739,7 @@ # H298=(-6.31, 'kcal/mol'), # S298=(-15.27, 'cal/(mol*K)'), # ), -# shortDesc=u"""Came from NN vdW-bonded on Pt(111)""", +# shortDesc=u"""Came from NN physisorbed on Pt(111)""", # longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. # DFT binding energy: -0.109 eV. # Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.10949 eV, gamma_N(X) = 0.000. @@ -765,7 +769,7 @@ H298=(-40.74, 'kcal/mol'), S298=(-45.43, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-NH2 single-bonded on Pt(111)""", + shortDesc=u"""Came from XNHNH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.270 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = 0.18029 eV, gamma_N(X) = 0.333. @@ -794,7 +798,7 @@ H298=(-37.65, 'kcal/mol'), S298=(-43.45, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-NH single-bonded on Pt(111)""", + shortDesc=u"""Came from XNNH single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.060 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = 0.39360 eV, gamma_N(X) = 0.333. @@ -826,7 +830,7 @@ H298=(-59.44, 'kcal/mol'), S298=(-43.17, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-NH2 double-bonded on Pt(111)""", + shortDesc=u"""Came from XNNH2 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -2.040 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = 0.86160 eV, gamma_N(X) = 0.667. @@ -859,7 +863,7 @@ H298=(-27.1, 'kcal/mol'), S298=(-42.53, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-NH-h bidentate, twice single-bonded on Pt(111)""", + shortDesc=u"""Came from XNHXNH bidentate, twice single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.982 eV. Linear scaling parameters: ref_adatom_N1 = -4.352 eV, ref_adatom_N2 = -4.352 eV, psi = 1.91976 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333. @@ -891,7 +895,7 @@ H298=(-51.48, 'kcal/mol'), S298=(-46.63, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-CH3 single-bonded on Pt(111)""", + shortDesc=u"""Came from XNHCH3 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.850 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.40192 eV, gamma_N(X) = 0.333. @@ -921,7 +925,7 @@ H298=(-50.13, 'kcal/mol'), S298=(-44.16, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-CH2 single-bonded on Pt(111)""", + shortDesc=u"""Came from XNCH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.660 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.21342 eV, gamma_N(X) = 0.333. @@ -954,7 +958,7 @@ H298=(-84.35, 'kcal/mol'), S298=(-47.17, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-CH3 double-bonded on Pt(111)""", + shortDesc=u"""Came from XNCH3 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -3.050 eV. Linear scaling parameters: ref_adatom_N = -4.352 eV, psi = -0.14794 eV, gamma_N(X) = 0.667. @@ -1014,7 +1018,7 @@ H298=(-657.91, 'kJ/mol'), S298=(-133.84, 'J/(mol*K)'), ), - shortDesc=u"""Came from C quadruple-bonded on Pt(111)""", + shortDesc=u"""Came from XC quadruple-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1046,7 +1050,7 @@ H298=(-613.35, 'kJ/mol'), S298=(-163.77, 'J/(mol*K)'), ), - shortDesc=u"""Came from CC-bi double-bonded on Pt(111)""", + shortDesc=u"""Came from XCXC double-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1077,7 +1081,7 @@ H298=(-429.79, 'kJ/mol'), S298=(-168.79, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged *CCH2, *CCCH2, *CCO on Pt(111)""", + shortDesc=u"""Came from averaged XCCH2, XCCCH2, XCCO on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1116,7 +1120,7 @@ H298=(-594.9, 'kJ/mol'), S298=(-174.23, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged *CCH3, *CCH2CH3, *CCH2OH on Pt(111)""", + shortDesc=u"""Came from averaged XCCH3, XCCH2CH3, XCCH2OH on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1149,7 +1153,7 @@ H298=(-571.12, 'kJ/mol'), S298=(-176.66, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged *CH, *CCH3, *COH, *CCHCH2, *CCH2CH3, CCHO, CCH2OH on Pt(111)""", + shortDesc=u"""Came from averaged XCH, XCCH3, XCOH, XCCHCH2, XCCH2CH3, XCCHO, XCCH2OH on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1185,7 +1189,7 @@ H298=(-221.27, 'kJ/mol'), S298=(-175.96, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCH-bi double-bonded on Pt(111)""", + shortDesc=u"""Came from XCHXCH double-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1217,7 +1221,7 @@ H298=(-370.06, 'kJ/mol'), S298=(-174.19, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged *CH2, CH3*CCH3, CH3*COH, *CHCH2CH3, *CHCH3, *CHCHCH2-mono, *CHCHO-mono, *HCOH on Pt(111)""", + shortDesc=u"""Came from averaged XCH2, CH3XCCH3, CH3XCOH, XCHCH2CH3, XCHCH3, XCHCHCH2, XCHCHO, XCHOH on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1253,7 +1257,7 @@ H298=(-124.09, 'kJ/mol'), S298=(-192.34, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CH2CH2 and CH3CHCH2 on Pt(111)""", + shortDesc=u"""Came from averaged XCH2XCH2 and CH3XCHXCH2 on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1286,7 +1290,7 @@ H298=(-212.02, 'kJ/mol'), S298=(-176.19, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CH2CH2CH3, CH2CH2OH, CH2CH3, CH2CHCH2, CH2CHO, CH3, CH3CHCH3, CH3CHOH, H2COH on Pt(111)""", + shortDesc=u"""Came from averaged XCH2CH2CH3, XCH2CH2OH, XCH2CH3, XCH2CHCH2, XCH2CHO, XCH3, CH3XCHCH3, CH3XCHOH, XCH2OH on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1323,7 +1327,7 @@ H298=(-29.6, 'kJ/mol'), S298=(-137.34, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CH3CH3, CH3CH2CH3, CH3CH2OH on Pt(111)""", + shortDesc=u"""Came from averaged CH3CH3X, CH3CH2CH3X, CH3CH2OHX on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1357,7 +1361,7 @@ H298=(-41.27, 'kJ/mol'), S298=(-125.91, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CH4, CH3CH3, CH3CH2CH3, CH3CH2OH, CH3OH, CH3OCH3, CH3OCH2OH on Pt(111)""", + shortDesc=u"""Came from averaged CH4X, CH3CH3X, CH3CH2CH3X, CH3CH2OHX, CH3OHX, CH3OCH3X, CH3OCH2OHX on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1389,7 +1393,7 @@ H298=(-88.23, 'kcal/mol'), S298=(-34.98, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CN bidentate, double- and single-bonded on Pt(111)""", + shortDesc=u"""Came from XCXN bidentate, double- and single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -3.340 eV. Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.13303 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333. @@ -1418,7 +1422,7 @@ H298=(-48.26, 'kcal/mol'), S298=(-30.68, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CNH double-bonded on Pt(111)""", + shortDesc=u"""Came from XCNH double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.740 eV. Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.63638 eV, gamma_C(X) = 0.500. @@ -1450,7 +1454,7 @@ H298=(-106.38, 'kcal/mol'), S298=(-49.82, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CNH2 triple-bonded on Pt(111)""", + shortDesc=u"""Came from XCNH2 triple-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -4.060 eV. Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.00119 eV, gamma_C(X) = 0.750. @@ -1513,7 +1517,7 @@ H298=(-463.49, 'kJ/mol'), S298=(-187.54, 'J/(mol*K)'), ), - shortDesc=u"""Came from COH triple-bonded on Pt(111)""", + shortDesc=u"""Came from XCOH triple-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1550,7 +1554,7 @@ H298=(-330.81, 'kJ/mol'), S298=(-214.97, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CHCH2, CH2COH, CHCHCH3 on Pt(111)""", + shortDesc=u"""Came from averaged XCHXCH2, XCH2XCOH, XCHXCHCH3 on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1586,7 +1590,7 @@ H298=(-214.46, 'kJ/mol'), S298=(-192.28, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CH2CH2CH3, CH2CH2OH, CH2CH3, CH3CHCH3, CH3CHOH on Pt(111)""", + shortDesc=u"""Came from averaged XCH2CH2CH3, XCH2CH2OH, XCH2CH3, CH3XCHCH3, CH3XCHOH on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1622,7 +1626,7 @@ H298=(-12.55, 'kcal/mol'), S298=(-33.14, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-NH vdW-bonded on Pt(111)""", + shortDesc=u"""Came from H2CNHX physisorbed on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.228 eV. Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.22807 eV, gamma_C(X) = 0.000. @@ -1655,7 +1659,7 @@ H298=(-53.29, 'kcal/mol'), S298=(-39.03, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-NH2 single-bonded on Pt(111)""", + shortDesc=u"""Came from XCH2NH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.980 eV. Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.29283 eV, gamma_C(X) = 0.250. @@ -1687,7 +1691,7 @@ H298=(-73.08, 'kJ/mol'), S298=(-122.36, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged H2CO, HCOOH, CH3CHO, OCO2H2, CH2CO on Pt(111)""", + shortDesc=u"""Came from averaged H2COX, HCOOHX, CH3CHOX, OCO2H2X, CH2COX on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1721,7 +1725,7 @@ H298=(-225.57, 'kJ/mol'), S298=(-157.56, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged H2COH, CH3CHOH on Pt(111)""", + shortDesc=u"""Came from averaged XCH2OH, CH3XCHOH on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1759,7 +1763,7 @@ H298=(-23.1, 'kcal/mol'), S298=(-33.73, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H3C-NH2 vdW-bonded on Pt(111)""", + shortDesc=u"""Came from CH3NH2X physisorbed on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.879 eV. Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.87925 eV, gamma_C(X) = 0.000. @@ -1792,7 +1796,7 @@ H298=(-57.56, 'kJ/mol'), S298=(-139.36, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CH3OH, CH3OCH3, H2CO2H2, CH3OCH2OH on Pt(111)""", + shortDesc=u"""Came from averaged CH3OHX, CH3OCH3X, H2CO2H2X, CH3OCH2OHX on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1825,7 +1829,7 @@ H298=(-440.52, 'kJ/mol'), S298=(-184.43, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHC-bi single- and double bonded on Pt(111)""", + shortDesc=u"""Came from XCHXC single- and double bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1860,7 +1864,7 @@ H298=(-288.17, 'kJ/mol'), S298=(-182.51, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CH2CCH3, CH2COH, CHCCH2, CHCH2, CHCHCH3 on Pt(111)""", + shortDesc=u"""Came from averaged CH2XCCH3, CH2XCOH, XCHCCH2, XCHCH2, XCHCHCH3 on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1897,7 +1901,7 @@ H298=(-372.23, 'kJ/mol'), S298=(-179.04, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CH3*CCH3, CH3*COH, *CHCH2CH3, *CHCH3 on Pt(111)""", + shortDesc=u"""Came from averaged CH3XCCH3, CH3XCOH, XCHCH2CH3, XCHCH3 on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -1931,7 +1935,7 @@ H298=(-7.52, 'kcal/mol'), S298=(-22.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCN vdW-bonded on Pt(111)""", + shortDesc=u"""Came from HCNX physisorbed on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.010 eV. Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.00995 eV, gamma_C(X) = 0.000. @@ -1962,7 +1966,7 @@ H298=(-22.54, 'kcal/mol'), S298=(-35.76, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCN-h bidentate, twice double-bonded on Pt(111)""", + shortDesc=u"""Came from XCXNH, twice double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.650 eV. Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 2.37733 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.667. @@ -1994,7 +1998,7 @@ H298=(-63.07, 'kcal/mol'), S298=(-38.15, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCNH single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHNH single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -2.220 eV. Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52691 eV, gamma_C(X) = 0.250. @@ -2027,7 +2031,7 @@ H298=(-70.06, 'kcal/mol'), S298=(-46.17, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCNH-h bidentate, double- and single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHXNH, double- and single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -2.490 eV. Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.71054 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333. @@ -2058,7 +2062,7 @@ H298=(-69.75, 'kcal/mol'), S298=(-37.75, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCNH2 double-bonded on Pt(111)""", + shortDesc=u"""Came from XCHNH2 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -2.670 eV. Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.70666 eV, gamma_C(X) = 0.500. @@ -2089,7 +2093,7 @@ H298=(-282.27, 'kJ/mol'), S298=(-161.1, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged HCO, COOH, CH3CO, CHCO, CH3CH2CO on Pt(111)""", + shortDesc=u"""Came from averaged HXCO, OXCOH, CH3XCO, CHXCO, CH3CH2XCO on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2124,7 +2128,7 @@ H298=(-238.17, 'kJ/mol'), S298=(-167.73, 'J/(mol*K)'), ), - shortDesc=u"""Came from HCO-bi double-bonded on Pt(111)""", + shortDesc=u"""Came from XCHXO double-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2159,7 +2163,7 @@ H298=(-325.89, 'kJ/mol'), S298=(-146.57, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged H*COH and CH3*COH on Pt(111)""", + shortDesc=u"""Came from averaged XCHOH and CH3XCOH on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2514,7 +2518,7 @@ 3 R!H u0 {2,T} 4 R u0 {2,S} """, - thermo=u'(CRN)*', + thermo=u'(CRCR)*', metal = "Pt", facet = "111", ) @@ -2552,7 +2556,7 @@ H298=(-43.06, 'kcal/mol'), S298=(-45.85, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-N-h bidentate, single- and double-bonded on Pt(111)""", + shortDesc=u"""Came from XNHXN single- and double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.280 eV. Linear scaling parameters: ref_adatom_N1 = -4.352 eV, ref_adatom_N2 = -4.352 eV, psi = 3.07184 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.667. @@ -2582,7 +2586,7 @@ H298=(-59.58, 'kJ/mol'), S298=(-115.19, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CHCH and CHCCH3 on Pt(111)""", + shortDesc=u"""Came from averaged CHCHX and CHCCH3X on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2616,7 +2620,7 @@ H298=(-51.5, 'kcal/mol'), S298=(-47.12, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2CN-h bidentate, single- and double-bonded on Pt(111)""", + shortDesc=u"""Came from XCH2XN bidentate, single- and double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -1.710 eV. Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.37462 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.667. @@ -2648,7 +2652,7 @@ H298=(-25.1, 'kcal/mol'), S298=(-47.43, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2CNH-h bidentate, twice single-bonded on Pt(111)""", + shortDesc=u"""Came from XCH2XNH twice single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. DFT binding energy: -0.756 eV. Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.75753 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.333. @@ -2676,7 +2680,7 @@ H298=(-429.79, 'kJ/mol'), S298=(-168.79, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged *CCH2, *CCCH2, *CCO on Pt(111)""", + shortDesc=u"""Came from averaged XCCH2, XCCCH2, XCCO on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2715,7 +2719,7 @@ H298=(-61.03, 'kJ/mol'), S298=(-170.27, 'J/(mol*K)'), ), - shortDesc=u"""Came from H2CO-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCH2XO single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2749,7 +2753,7 @@ H298=(-76.74, 'kJ/mol'), S298=(-143.86, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CH2CH2, CH3CHCH2, CH2CCH2 on Pt(111)""", + shortDesc=u"""Came from averaged CH2CH2X, CH3CHCH2X, CH2CCH2X on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2783,7 +2787,7 @@ H298=(-396.35, 'kJ/mol'), S298=(-202.17, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCO-bi double-bonded on Pt(111)""", + shortDesc=u"""Came from XCHXCO double-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2815,7 +2819,7 @@ H298=(-440.28, 'kJ/mol'), S298=(-204.35, 'J/(mol*K)'), ), - shortDesc=u"""Came from CCCH2-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCXCCH2 twice single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2848,7 +2852,7 @@ H298=(-436.46, 'kJ/mol'), S298=(-201.88, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged *C*CH2 and *C*CHCH3 on Pt(111)""", + shortDesc=u"""Came from averaged XCXCH2 and XCXCHCH3 on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2883,7 +2887,7 @@ H298=(-179.99, 'kJ/mol'), S298=(-191.92, 'J/(mol*K)'), ), - shortDesc=u"""Came from CH2CCH2-bi single and single-bonded on Pt(111)""", + shortDesc=u"""Came from XCH2CXCH2 single and single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2916,7 +2920,7 @@ H298=(-227.58, 'kJ/mol'), S298=(-194.29, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCCH3-bi single and single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHXCCH3 single and single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2948,7 +2952,7 @@ H298=(-488.53, 'kJ/mol'), S298=(-158.38, 'J/(mol*K)'), ), - shortDesc=u"""Came from CCCH3-bi triple and double-bonded on Pt(111)""", + shortDesc=u"""Came from XCXCCH3 triple and double-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -2982,7 +2986,7 @@ H298=(-543.25, 'kJ/mol'), S298=(-229.45, 'J/(mol*K)'), ), - shortDesc=u"""Came from CCHCH2-bi double-bonded on Pt(111)""", + shortDesc=u"""Came from XCCHXCH2 double-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3018,7 +3022,7 @@ H298=(-389.14, 'kJ/mol'), S298=(-209.34, 'J/(mol*K)'), ), - shortDesc=u"""Came from CH2CH2CH2-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCH2CH2XCH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3052,7 +3056,7 @@ H298=(-612.92, 'kJ/mol'), S298=(-200.99, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCHCH-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHCHXCH single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3087,7 +3091,7 @@ H298=(-426.75, 'kJ/mol'), S298=(-227.78, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCHCH2-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHCHXCH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3122,7 +3126,7 @@ H298=(-529.03, 'kJ/mol'), S298=(-222.29, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCH2CH2-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHCH2XCH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3156,7 +3160,7 @@ H298=(-370.79, 'kJ/mol'), S298=(-196.35, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCCH-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHCXCH single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3189,7 +3193,7 @@ H298=(-432.93, 'kJ/mol'), S298=(-179.15, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCC-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHCXC single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3221,7 +3225,7 @@ H298=(-354.62, 'kJ/mol'), S298=(-179.72, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CO3-bi and H2CO2-bi on Pt(111)""", + shortDesc=u"""Came from averaged OC(XO)XO and H2C(XO)XO on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3254,7 +3258,7 @@ H298=(-446.49, 'kJ/mol'), S298=(-211.15, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCHO-bi single and single -bonded on Pt(111)""", + shortDesc=u"""Came from XCHCHXO single and single -bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3316,7 +3320,7 @@ H298=(-379.17, 'kJ/mol'), S298=(-179.05, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CHCHCH2 and CHCHO on Pt(111)""", + shortDesc=u"""Came from averaged XCHCHCH2 and XCHCHO on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3351,7 +3355,7 @@ H298=(-565.15, 'kJ/mol'), S298=(-180.28, 'J/(mol*K)'), ), - shortDesc=u"""Came from CCHCH2 and CCHO triple-bonded on Pt(111)""", + shortDesc=u"""Came from XCCHCH2 and XCCHO triple-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3386,7 +3390,7 @@ H298=(-228.04, 'kJ/mol'), S298=(-194.23, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged on Pt(111)""", + shortDesc=u"""Came from averaged XOCHCH2, HOC(O)XO, HC(O)XO on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3481,7 +3485,7 @@ H298=(-446.49, 'kJ/mol'), S298=(-211.15, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCHO-bi single and single -bonded on Pt(111)""", + shortDesc=u"""Same as child node RC-*=R-O-*""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3510,7 +3514,7 @@ H298=(-354.62, 'kJ/mol'), S298=(-179.72, 'J/(mol*K)'), ), - shortDesc=u"""Came from averaged CO3-bi and H2CO2-bi on Pt(111)""", + shortDesc=u"""Came from averaged OC(XO)XO and H2C(XO)XO on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3544,7 +3548,7 @@ H298=(-477.2, 'kJ/mol'), S298=(-200.61, 'J/(mol*K)'), ), - shortDesc=u"""Came from CCH2CH2-bi double-bonded on Pt(111)""", + shortDesc=u"""Came from XCCH2XCH2 double-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3577,7 +3581,7 @@ H298=(-402.33, 'kJ/mol'), S298=(-202.29, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCHC-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHCHXC single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3609,7 +3613,7 @@ H298=(-671.16, 'kJ/mol'), S298=(-243.65, 'J/(mol*K)'), ), - shortDesc=u"""Came from CCH2C-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCCH2XC single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3643,7 +3647,7 @@ H298=(-230.02, 'kJ/mol'), S298=(-203.94, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCH2CH-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHCH2XCH single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) @@ -3676,7 +3680,7 @@ H298=(-457.3, 'kJ/mol'), S298=(-222.49, 'J/(mol*K)'), ), - shortDesc=u"""Came from CHCH2C-bi single-bonded on Pt(111)""", + shortDesc=u"""Came from XCHCH2XC single-bonded on Pt(111)""", longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) From 667c27727ab33615e28dabad3baf56be852da723 Mon Sep 17 00:00:00 2001 From: Chris B <56306881+ChrisBNEU@users.noreply.github.com> Date: Tue, 27 Jun 2023 14:42:33 -0400 Subject: [PATCH 04/15] restricting group so H doesn't abstract atoms --- .../families/Surface_Abstraction_Single_vdW/groups.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py index 10d0573d93..f617649afd 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py @@ -48,8 +48,8 @@ label = "Abstracting", group = """ -1 *5 X u0 p0 c0 {2,S} -2 *4 R ux px cx {1,S} +1 *5 X u0 p0 c0 {2,S} +2 *4 R!H ux px cx {1,S} """, kinetics = None, ) From a21b1dc85d710c54ae25e8ee9a78ede43fecc344 Mon Sep 17 00:00:00 2001 From: Bjarne Kreitz Date: Thu, 7 Mar 2024 11:46:45 -0500 Subject: [PATCH 05/15] fix H abstraction --- .../kinetics/families/Surface_Abstraction_Single_vdW/groups.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py index f617649afd..b4588d01b3 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py @@ -35,7 +35,7 @@ """ multiplicity [1] 1 *1 Xv u0 p0 c0 -2 *2 R u0 px cx {3,S} +2 *2 R!H u0 px cx {3,S} 3 *3 R u0 px cx {2,S} """, # Note: shuold we restrict it so atoms *2 and *3 have no charge? From 263a214dcfac65917f22de86ddb2382cc075f2f5 Mon Sep 17 00:00:00 2001 From: Bjarne Kreitz Date: Thu, 7 Mar 2024 14:39:31 -0500 Subject: [PATCH 06/15] restrict families --- input/kinetics/families/recommended.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index f2c1eb989f..8e798ac6da 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -109,19 +109,14 @@ 'Surface_Adsorption_Dissociative', 'Surface_Dissociation', 'Surface_Abstraction', - 'Surface_EleyRideal_Addition_Multiple_Bond', - 'Surface_Migration', 'Surface_Dissociation_Double_vdW', - 'Surface_Addition_Single_vdW', 'Surface_Dissociation_vdW', 'Surface_Abstraction_vdW', 'Surface_Dissociation_Beta', 'Surface_Adsorption_Bidentate', 'Surface_Bidentate_Dissociation', - 'Surface_DoubleBond_to_Bidentate', 'Surface_Dissociation_to_Bidentate', 'Surface_vdW_to_Bidentate', - 'Surface_Abstraction_Single_vdW', 'Surface_Adsorption_Dissociative_Double', 'Surface_Abstraction_Beta', 'Surface_Abstraction_Beta_double_vdW', @@ -147,4 +142,9 @@ # Surface chemistry families that are under development and not yet working well. surface_development = { #'Surface_Adsorption_Double', + 'Surface_EleyRideal_Addition_Multiple_Bond', + 'Surface_Migration', + 'Surface_Abstraction_Single_vdW', + 'Surface_DoubleBond_to_Bidentate', + 'Surface_Addition_Single_vdW', } From b8c001deec62ab3acfe4c66eec9f204c679f5fc9 Mon Sep 17 00:00:00 2001 From: Bjarne Kreitz Date: Thu, 7 Mar 2024 16:11:24 -0500 Subject: [PATCH 07/15] add AbstractionSingle back in --- input/kinetics/families/recommended.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 8e798ac6da..36dad93b66 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -123,6 +123,7 @@ 'Surface_Dissociation_Double', 'Surface_Dissociation_Beta_vdW', 'Surface_Abstraction_Beta_vdW', + 'Surface_Abstraction_Single_vdW', } # reaction families for halogen chemistry only @@ -144,7 +145,6 @@ #'Surface_Adsorption_Double', 'Surface_EleyRideal_Addition_Multiple_Bond', 'Surface_Migration', - 'Surface_Abstraction_Single_vdW', 'Surface_DoubleBond_to_Bidentate', 'Surface_Addition_Single_vdW', } From 34098f68db52b3c580ea54f783138496584ae7d3 Mon Sep 17 00:00:00 2001 From: Bjarne Kreitz Date: Fri, 8 Mar 2024 13:29:51 -0500 Subject: [PATCH 08/15] remove H-H from tree --- .../Surface_Abstraction_Single_vdW/groups.py | 14 -------------- 1 file changed, 14 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py index b4588d01b3..81ede9cb59 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py @@ -54,19 +54,6 @@ kinetics = None, ) -entry( - index = 3, - label = "H-H", - group = -""" -multiplicity [1] -1 *1 Xv u0 p0 c0 -2 *2 H u0 p0 c0 {3,S} -3 *3 H u0 p0 c0 {2,S} -""", - kinetics = None, -) - entry( index = 4, label = "O-R", @@ -588,7 +575,6 @@ tree( """ L1: Donating - L2: H-H L2: O-R L3: O-H L4: H2O From f112363738943f6ec2b90a005c6a9c38e98abf27 Mon Sep 17 00:00:00 2001 From: Chris B <56306881+ChrisBNEU@users.noreply.github.com> Date: Thu, 7 Mar 2024 16:20:40 -0500 Subject: [PATCH 09/15] updating top level rules for abstraction families --- .../Surface_Abstraction_Single_vdW/rules.py | 14 +++++++++----- .../families/Surface_Abstraction_vdW/rules.py | 14 +++++++++----- 2 files changed, 18 insertions(+), 10 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py index 5e9623e43d..93303b330e 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py @@ -12,14 +12,18 @@ index = 1, label = "Donating;Abstracting", kinetics = SurfaceArrheniusBEP( - A = (1.0e13, 'm^2/(mol*s)'), - n = 0, - alpha = 0.5, - E0 = (0, 'kcal/mol'), + A = (4.18e17, 'm^2/(mol*s)'), + n = 0., + alpha =0.94, + E0 = (129.3, 'kJ/mol'), Tmin = (200, 'K'), Tmax = (3000, 'K'), ), rank = 0, shortDesc = u"""Default""", - longDesc = u"""Made up""" + longDesc = u""" +These numbers for the general BEP are from the abstraction reaction of C-H to O. +BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u +From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111) +""" ) diff --git a/input/kinetics/families/Surface_Abstraction_vdW/rules.py b/input/kinetics/families/Surface_Abstraction_vdW/rules.py index dd35569bde..0002685b56 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/rules.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/rules.py @@ -12,14 +12,18 @@ index = 1, label = "AdsorbateVdW;Adsorbate1", kinetics = SurfaceArrheniusBEP( - A = (1.0e13, 'm^2/(mol*s)'), - n = 0, - alpha = 0.5, - E0 = (0, 'kcal/mol'), + A = (4.18e17, 'm^2/(mol*s)'), + n = 0., + alpha =0.94, + E0 = (129.3, 'kJ/mol'), Tmin = (200, 'K'), Tmax = (3000, 'K'), ), rank = 0, shortDesc = u"""Default""", - longDesc = u"""Made up""" + longDesc = u""" +These numbers for the general BEP are from the abstraction reaction of C-H to O. +BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u +From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111) +""" ) \ No newline at end of file From abba087b0160ca75de8861c1d5da6e065bf19237 Mon Sep 17 00:00:00 2001 From: Jackson Burns Date: Tue, 26 Mar 2024 12:29:51 -0400 Subject: [PATCH 10/15] remove disused windows build script --- .conda/bld.bat | 12 ------------ 1 file changed, 12 deletions(-) delete mode 100644 .conda/bld.bat diff --git a/.conda/bld.bat b/.conda/bld.bat deleted file mode 100644 index 833097afe4..0000000000 --- a/.conda/bld.bat +++ /dev/null @@ -1,12 +0,0 @@ -:: Install scripts in bin folder -%PYTHON% setup.py install - -:: Copy database files to shared directory -cd %PREFIX% -mkdir share\rmgdatabase -xcopy "%SRC_DIR%\input" %PREFIX%\share\rmgdatabase /E - -:: Create rmgrc file that points to this folder in site-packages/rmgpy directory -cd "%SP_DIR%" -mkdir rmgpy -(echo database.directory : %PREFIX%\share\rmgdatabase) > %SP_DIR%\rmgpy\rmgrc From 191c19bc6a028eb90b46ad4959c85365c645b5e7 Mon Sep 17 00:00:00 2001 From: Jackson Burns Date: Tue, 26 Mar 2024 12:31:07 -0400 Subject: [PATCH 11/15] use noarch in conda recipe since rmg-database is platform independent --- .conda/meta.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/.conda/meta.yaml b/.conda/meta.yaml index 1c9156fa5c..03189a6ad2 100644 --- a/.conda/meta.yaml +++ b/.conda/meta.yaml @@ -7,6 +7,7 @@ source: path: ../ build: + noarch: generic number: {{ environ.get('GIT_DESCRIBE_NUMBER', 0) }} requirements: From 21b690a419a911b5d6cff59344a859a9514d37a9 Mon Sep 17 00:00:00 2001 From: Jackson Burns Date: Tue, 26 Mar 2024 14:19:32 -0400 Subject: [PATCH 12/15] conda build action - only run on one platform pull fixed action from rmg --- .github/workflows/conda_build.yml | 47 +++++++++++-------------------- 1 file changed, 16 insertions(+), 31 deletions(-) diff --git a/.github/workflows/conda_build.yml b/.github/workflows/conda_build.yml index 2209ade186..d528ee94c2 100644 --- a/.github/workflows/conda_build.yml +++ b/.github/workflows/conda_build.yml @@ -1,49 +1,34 @@ name: Conda Build on: + pull_request: push: branches: - stable jobs: - build-linux: + build: runs-on: ubuntu-latest defaults: run: shell: bash -l {0} steps: - - uses: actions/checkout@v2 - - uses: conda-incubator/setup-miniconda@v2 - - name: Conda info + - uses: actions/checkout@v4 + - name: Setup Conda + uses: conda-incubator/setup-miniconda@v3 + with: + auto-update-conda: false + conda-solver: libmamba + auto-activate-base: true + activate-environment: "" + - name: Install Build Tools + run: conda install python anaconda-client conda-build + - name: Configure Auto-Upload + if: github.ref == 'refs/heads/stable' run: | - conda info - conda list - - name: Build Binary - env: - CONDA_TOKEN: ${{ secrets.ANACONDA_TOKEN }} - run: | - conda install -y conda-build - conda install -y anaconda-client - conda config --add channels rmg conda config --set anaconda_upload yes - conda build --token $CONDA_TOKEN --user rmg .conda - build-osx: - runs-on: macos-latest - defaults: - run: - shell: bash -l {0} - steps: - - uses: actions/checkout@v2 - - uses: conda-incubator/setup-miniconda@v2 - - name: Conda info - run: | - conda info - conda list - name: Build Binary env: CONDA_TOKEN: ${{ secrets.ANACONDA_TOKEN }} run: | - conda install -y conda-build - conda install -y anaconda-client - conda config --add channels rmg - conda config --set anaconda_upload yes - conda build --token $CONDA_TOKEN --user rmg .conda \ No newline at end of file + conda config --add channels conda-forge + conda-build --token $CONDA_TOKEN --user rmg .conda From 86596b58fef5159540f974680d1dbc0ca3815bd0 Mon Sep 17 00:00:00 2001 From: jonwzheng Date: Mon, 18 Mar 2024 14:34:28 -0400 Subject: [PATCH 13/15] update solvent docstring to include Yunsie 2022 Abraham parameter publication --- input/solvation/libraries/solvent.py | 591 ++++++++++++++++++--------- 1 file changed, 394 insertions(+), 197 deletions(-) diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index f720f489cc..449975730d 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -77,7 +77,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -120,7 +121,8 @@ u""" alpha = 0.328, #primary alcohols beta = 0.45, #primary alcohols, -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -161,7 +163,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -202,7 +205,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -243,7 +247,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -284,7 +289,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -325,7 +331,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -367,7 +374,8 @@ longDesc = u""" beta = 0.05, # Note 24 in Snelgrove et al. 2001 -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -408,7 +416,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -449,7 +458,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -526,7 +536,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -567,7 +578,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -608,7 +620,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -649,7 +662,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -690,7 +704,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -731,7 +746,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -772,7 +788,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -813,7 +830,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham: fitted by Chung et al. (manuscript in preparation) +Abraham: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. The source of the Mintz parameters is unknown. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -855,7 +873,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -896,7 +915,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -938,7 +958,8 @@ longDesc = u""" eps = 2.2 # aerage of range 2.0-2.4 -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -979,7 +1000,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. The source of the Mintz parameters is unknown. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -1021,7 +1043,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -1062,7 +1085,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, ) @@ -1105,7 +1129,8 @@ u""" [Abraham2012]: Michael H. Abraham and William E. Acree Jr Phys. Chem. Chem. Phys., 2012,14, 7433–7440 [Mohsen-Nia2012]: DOI: 10.1016/j.jct.2012.08.009 -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -1260,7 +1285,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1302,7 +1328,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1344,7 +1371,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1386,7 +1414,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1428,7 +1457,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1470,7 +1500,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1512,7 +1543,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1554,7 +1586,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1596,7 +1629,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1638,7 +1672,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1680,7 +1715,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1722,7 +1758,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1764,7 +1801,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1806,7 +1844,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1848,7 +1887,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1890,7 +1930,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -1932,7 +1973,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -1972,7 +2014,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2012,7 +2055,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2052,7 +2096,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2094,7 +2139,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2134,7 +2180,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2176,7 +2223,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2218,7 +2266,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2260,7 +2309,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2302,7 +2352,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2344,7 +2395,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2386,7 +2438,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2428,7 +2481,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2470,7 +2524,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2510,7 +2565,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2552,7 +2608,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2594,7 +2651,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2636,7 +2694,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2678,7 +2737,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2720,7 +2780,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2762,7 +2823,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2804,7 +2866,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2846,7 +2909,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2888,7 +2952,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2930,7 +2995,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -2972,7 +3038,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3014,7 +3081,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3056,7 +3124,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3098,7 +3167,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3140,7 +3210,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3182,7 +3253,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3224,7 +3296,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3266,7 +3339,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3308,7 +3382,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3350,7 +3425,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3392,7 +3468,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3434,7 +3511,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3476,7 +3554,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3518,7 +3597,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -3558,7 +3638,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3600,7 +3681,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3642,7 +3724,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3684,7 +3767,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3726,7 +3810,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3768,7 +3853,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3810,7 +3896,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3852,7 +3939,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3894,7 +3982,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3936,7 +4025,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -3978,7 +4068,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4020,7 +4111,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4062,7 +4154,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4104,7 +4197,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4146,7 +4240,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4188,7 +4283,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4230,7 +4326,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4272,7 +4369,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4314,7 +4412,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4356,7 +4455,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4398,7 +4498,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4440,7 +4541,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4482,7 +4584,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4522,7 +4625,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4562,7 +4666,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4602,7 +4707,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4642,7 +4748,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4684,7 +4791,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4726,7 +4834,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4768,7 +4877,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4810,7 +4920,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4850,7 +4961,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4890,7 +5002,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -4932,7 +5045,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4972,7 +5086,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5012,7 +5127,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5052,7 +5168,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5094,7 +5211,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5134,7 +5252,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5174,7 +5293,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5214,7 +5334,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5254,7 +5375,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5294,7 +5416,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5334,7 +5457,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5376,7 +5500,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5418,7 +5543,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5460,7 +5586,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5502,7 +5629,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5544,7 +5672,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5586,7 +5715,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5628,7 +5758,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5670,7 +5801,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5710,7 +5842,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5752,7 +5885,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5794,7 +5928,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5836,7 +5971,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5876,7 +6012,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5918,7 +6055,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -5960,7 +6098,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6002,7 +6141,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6044,7 +6184,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6086,7 +6227,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6126,7 +6268,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6168,7 +6311,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6210,7 +6354,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6252,7 +6397,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6294,7 +6440,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6336,7 +6483,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6378,7 +6526,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6420,7 +6569,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6462,7 +6612,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6504,7 +6655,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6546,7 +6698,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6586,7 +6739,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6626,7 +6780,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6666,7 +6821,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6708,7 +6864,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6750,7 +6907,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6790,7 +6948,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6832,7 +6991,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6874,7 +7034,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -6916,7 +7077,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6956,7 +7118,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6996,7 +7159,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7036,7 +7200,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7078,7 +7243,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7120,7 +7286,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7162,7 +7329,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7202,7 +7370,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7244,7 +7413,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7286,7 +7456,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7326,7 +7497,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7368,7 +7540,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7408,7 +7581,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7448,7 +7622,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7488,7 +7663,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7528,7 +7704,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7570,7 +7747,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7612,7 +7790,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7652,7 +7831,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7694,7 +7874,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7736,7 +7917,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7776,7 +7958,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7818,7 +8001,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7858,7 +8042,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7898,7 +8083,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7940,7 +8126,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -7982,7 +8169,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8022,7 +8210,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8062,7 +8251,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8102,7 +8292,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -8144,7 +8335,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8184,7 +8376,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -8226,7 +8419,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8266,7 +8460,8 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung et al. (manuscript in preparation) +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, @@ -8308,7 +8503,8 @@ shortDesc = u""" """, longDesc = u""" -Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8348,7 +8544,8 @@ shortDesc = u""" """, longDesc = u""" -Mintz parameters: fitted by Chung et al. (manuscript in preparation) +Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, From 479f5857eb2ec9e797704fffbd402dfbcbdfe20b Mon Sep 17 00:00:00 2001 From: jonwzheng Date: Mon, 18 Mar 2024 15:08:26 -0400 Subject: [PATCH 14/15] update group additivity comments with updated manuscript --- input/solvation/groups/group.py | 5 +++-- input/solvation/groups/halogen.py | 5 +++-- input/solvation/groups/longDistanceInteraction_cyclic.py | 5 +++-- .../groups/longDistanceInteraction_noncyclic.py | 5 +++-- input/solvation/groups/polycyclic.py | 5 +++-- input/solvation/groups/ring.py | 5 +++-- input/solvation/libraries/solvent.py | 9 ++++++--- 7 files changed, 24 insertions(+), 15 deletions(-) diff --git a/input/solvation/groups/group.py b/input/solvation/groups/group.py index 5d63b37f41..5d56821841 100644 --- a/input/solvation/groups/group.py +++ b/input/solvation/groups/group.py @@ -4,8 +4,9 @@ name = "group" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/groups/halogen.py b/input/solvation/groups/halogen.py index 4545e7b767..26292af714 100644 --- a/input/solvation/groups/halogen.py +++ b/input/solvation/groups/halogen.py @@ -4,8 +4,9 @@ name = "halogen" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/groups/longDistanceInteraction_cyclic.py b/input/solvation/groups/longDistanceInteraction_cyclic.py index d8e6d34be8..671e88a7b6 100644 --- a/input/solvation/groups/longDistanceInteraction_cyclic.py +++ b/input/solvation/groups/longDistanceInteraction_cyclic.py @@ -4,8 +4,9 @@ name = "longDistanceInteraction_cyclic" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/groups/longDistanceInteraction_noncyclic.py b/input/solvation/groups/longDistanceInteraction_noncyclic.py index b1950e25f3..9ebafb848c 100644 --- a/input/solvation/groups/longDistanceInteraction_noncyclic.py +++ b/input/solvation/groups/longDistanceInteraction_noncyclic.py @@ -4,8 +4,9 @@ name = "longDistanceInteraction_noncyclic" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/groups/polycyclic.py b/input/solvation/groups/polycyclic.py index d8136447a0..d8d3f66e32 100644 --- a/input/solvation/groups/polycyclic.py +++ b/input/solvation/groups/polycyclic.py @@ -4,8 +4,9 @@ name = "polycyclic" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/groups/ring.py b/input/solvation/groups/ring.py index 30312c5074..d8d9f8fcba 100644 --- a/input/solvation/groups/ring.py +++ b/input/solvation/groups/ring.py @@ -4,8 +4,9 @@ name = "ring" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index 449975730d..0f852f2250 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -5,9 +5,12 @@ shortDesc = u"" longDesc = u""" Most of the Abraham (s_g, b_g, e_g, l_g, a_g, c_g) and Mintz solvent parameters (s_h, b_h, e_h, l_h, a_h, c_h) -are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter, solvation free energy, -and solvation enthalpy data (manuscript in preparation). Abraham solvent parameters are used for solvation -free energy (dGsolv) calculations, and Mintz solvent parameters are used for solvation enthalpy (dHsolv) calculations. +are fitted using experimental solute parameter, solvation free energy, and solvation enthalpy data.Abraham solvent parameters +are used for solvation free energy (dGsolv) calculations, and Mintz solvent parameters are used for solvation enthalpy (dHsolv) calculations. +The fitting is described in: + Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., + & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. + The majority of the viscosity parameters (A, B, C, D, E) are obtained from: Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. From 07d20fb7f8c67f4bf9b1a6b59d2ba026f24d8b44 Mon Sep 17 00:00:00 2001 From: jonwzheng Date: Wed, 20 Mar 2024 15:46:35 -0400 Subject: [PATCH 15/15] fix erroneous viscosity values in solvent database --- input/solvation/libraries/solvent.py | 94 +++++++++++++--------------- 1 file changed, 44 insertions(+), 50 deletions(-) diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index 0f852f2250..b20032231f 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -3237,7 +3237,7 @@ l_h = None, a_h = None, c_h = None, - A = 13.687, + A = -13.687, B = 1916.0, C = 0.24197, D = 0, @@ -3259,7 +3259,7 @@ Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -3366,7 +3366,7 @@ l_h = -8.34576, a_h = -50.69463, c_h = -6.74398, - A = -10.638, + A = -106.38, B = 7434.0, C = 13.285, D = 0, @@ -3388,7 +3388,7 @@ Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -3665,7 +3665,7 @@ l_h = None, a_h = None, c_h = None, - A = 7.168, + A = -7.168, B = 1156.0, C = -0.6556, D = 0, @@ -3687,7 +3687,7 @@ Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -4095,11 +4095,11 @@ l_h = None, a_h = None, c_h = None, - A = -15.465, - B = 9891.9, - C = 203.56, - D = 0, - E = 0, + A = 54.342, + B = -4682.3, + C = -8.9055, + D = 174970000, + E = -3, alpha = None, beta = None, eps = None, @@ -4116,8 +4116,7 @@ u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, ) @@ -4138,11 +4137,11 @@ l_h = None, a_h = None, c_h = None, - A = -95.728, - B = 7010.0, - C = -0.18892, - D = 0, - E = 0, + A = -70.059, + B = -5721.1, + C = 8.4609, + D = 18893, + E = -1.1, alpha = None, beta = None, eps = None, @@ -4159,8 +4158,7 @@ u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, ) @@ -4181,9 +4179,9 @@ l_h = None, a_h = None, c_h = None, - A = 8.6589, - B = 2685.5, - C = -0.944, + A = -128.56, + B = 8568.6, + C = 16.631, D = 0, E = 0, alpha = None, @@ -4202,8 +4200,7 @@ u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, ) @@ -4353,7 +4350,7 @@ l_h = None, a_h = None, c_h = None, - A = 13.653, + A = -13.653, B = 2393.7, C = -0.10063, D = 0, @@ -4375,7 +4372,7 @@ Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -4439,7 +4436,7 @@ l_h = -8.60835, a_h = -70.70626, c_h = -6.54809, - A = -12.233, + A = -122.33, B = 8149.3, C = 15.678, D = 0, @@ -4461,7 +4458,7 @@ Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -4734,7 +4731,7 @@ c_h = None, A = -11.276, B = 991.96, - C = 3.5693, + C = -0.018892, D = 0, E = 0, alpha = None, @@ -4754,7 +4751,7 @@ Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -5656,11 +5653,11 @@ l_h = None, a_h = None, c_h = None, - A = -7.5336, - B = 5578.3, - C = 9.0957, - D = 0, - E = 0, + A = -395.22, + B = 17970, + C = 58.786, + D = -0.000054961, + E = 2, alpha = None, beta = None, eps = None, @@ -5677,8 +5674,7 @@ u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, ) @@ -5826,9 +5822,9 @@ l_h = None, a_h = None, c_h = None, - A = -14.436, - B = 3177.9, - C = 0.012322, + A = -57.427, + B = 5623.9, + C = 6.2001, D = 0, E = 0, alpha = None, @@ -5847,8 +5843,7 @@ u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, ) @@ -6848,7 +6843,7 @@ l_h = -6.06505, a_h = -22.01269, c_h = -2.85078, - A = -6.2425, + A = -62.425, B = 5966.9, C = 6.8296, D = 0, @@ -6870,7 +6865,7 @@ Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -7184,7 +7179,7 @@ l_h = -6.23321, a_h = -44.28415, c_h = -3.22667, - A = -10.352, + A = -103.52, B = 7563.0, C = 13.009, D = 0, @@ -7206,7 +7201,7 @@ Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -8360,7 +8355,7 @@ l_h = -9.68255, a_h = -49.04689, c_h = -6.09563, - A = -2.279, + A = -28.279, B = 2355.1, C = 2.4141, D = 0, @@ -8381,8 +8376,7 @@ u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, )