diff --git a/input/thermo/libraries/NH3.py b/input/thermo/libraries/NH3.py index e41f708ed0..6614658692 100644 --- a/input/thermo/libraries/NH3.py +++ b/input/thermo/libraries/NH3.py @@ -2113,9 +2113,9 @@ 6 H u0 p0 c0 {2,S} """, thermo=NASA(polynomials=[ - NASAPolynomial(coeffs=[3.61112,0.02141,-1.84195e-05,7.49572e-09,-1.11347e-12,11736.3,10.9168], Tmin=(298,'K'), Tmax=(1059.15,'K')), - NASAPolynomial(coeffs=[6.59936,0.0119468,-7.59809e-06,2.30869e-09,-2.72541e-13,11001.1,-4.15401], Tmin=(1059.15,'K'), Tmax=(2500,'K'))], - Tmin=(298,'K'), Tmax=(2500,'K'), E0=(97.1849,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)')), + NASAPolynomial(coeffs=[3.61112, 0.02141, -1.84195e-05, 7.49572e-09, -1.11347e-12, 11736.3, 10.9168], Tmin=(298, 'K'), Tmax=(1059.15, 'K')), + NASAPolynomial(coeffs=[6.59936, 0.0119468, -7.59809e-06, 2.30869e-09, -2.72541e-13, 11001.1, -4.15401], Tmin=(1059.15, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(97.1849, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(124.717, 'J/(mol*K)')), shortDesc=u"""""", longDesc=u""" H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation @@ -2142,9 +2142,9 @@ 2 N u1 p1 c0 {1,D} """, thermo=NASA(polynomials=[ - NASAPolynomial(coeffs=[3.47977,-0.000833406,4.88592e-06,-5.03344e-09,1.68853e-12,85808.9,4.68385], Tmin=(298,'K'), Tmax=(794.109,'K')), - NASAPolynomial(coeffs=[2.78528,0.00266559,-1.72486e-06,5.17673e-10,-5.94616e-14,85919.1,7.87409], Tmin=(794.109,'K'), Tmax=(2500,'K'))], - Tmin=(298,'K'), Tmax=(2500,'K'), E0=(713.406,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)')), + NASAPolynomial(coeffs=[3.47977, -0.000833406, 4.88592e-06, -5.03344e-09, 1.68853e-12, 85808.9, 4.68385], Tmin=(298, 'K'), Tmax=(794.109, 'K')), + NASAPolynomial(coeffs=[2.78528, 0.00266559, -1.72486e-06, 5.17673e-10, -5.94616e-14, 85919.1, 7.87409], Tmin=(794.109, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(713.406, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'), CpInf=(37.4151, 'J/(mol*K)')), shortDesc=u"""""", longDesc=u""" H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation @@ -2174,9 +2174,9 @@ 5 H u0 p0 c0 {4,S} """, thermo=NASA(polynomials=[ - NASAPolynomial(coeffs=[1.57406,0.0271331,-3.0653e-05,1.64652e-08,-3.42209e-12,19803.9,17.4663], Tmin=(298,'K'), Tmax=(1145.48,'K')), - NASAPolynomial(coeffs=[7.04557,0.00802583,-5.631e-06,1.90185e-09,-2.43505e-13,18550.4,-9.67349], Tmin=(1145.48,'K'), Tmax=(2500,'K'))], - Tmin=(298,'K'), Tmax=(2500,'K'), E0=(163.182,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)')), + NASAPolynomial(coeffs=[1.57406, 0.0271331, -3.0653e-05, 1.64652e-08, -3.42209e-12, 19803.9, 17.4663], Tmin=(298, 'K'), Tmax=(1145.48, 'K')), + NASAPolynomial(coeffs=[7.04557, 0.00802583, -5.631e-06, 1.90185e-09, -2.43505e-13, 18550.4, -9.67349], Tmin=(1145.48, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(163.182, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931, 'J/(mol*K)')), shortDesc=u"""""", longDesc=u""" H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation @@ -2193,3 +2193,34 @@ ) """, ) + +entry( + index=70, + label="ONOOH", + molecule=""" +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[4.81291, 0.0213907, -4.36423e-05, 5.23029e-08, -2.5312e-11, -3267.49, 2.58069], Tmin=(298, 'K'), Tmax=(505.037, 'K')), + NASAPolynomial(coeffs=[6.44835, 0.00843815, -5.17384e-06, 1.52501e-09, -1.77204e-13, -3432.69, -4.19219], Tmin=(505.037, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(-26.2881, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(99.7737, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(-9.78789, 'kJ/mol',), + S298=(289.746, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([70.7469, 75.546, 79.4249, 82.7731, 88.1058, 91.9644, 97.3891, 99.7385, 100.755], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(99.7737, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(2500, 'K'), +) +""", +)