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Added recommended RMG libraries per application with credence
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| # Recommended RMG libraries per application | ||
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| primary: | ||
| thermo: | ||
| - primaryThermoLibrary | ||
| - BurkeH2O2 | ||
| - Spiekermann_refining_elementary_reactions | ||
| - thermo_DFT_CCSDTF12_BAC | ||
| - DFT_QCI_thermo | ||
| - CBS_QB3_1dHR | ||
| kinetics: | ||
| - primaryH2O2 | ||
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| nitrogen: | ||
| thermo: | ||
| - NH3 | ||
| - NitrogenCurran | ||
| - CHON_G4 | ||
| - CN | ||
| - NOx2018 | ||
| - name: primaryNS | ||
| credence: low | ||
| - name: CHN | ||
| credence: low | ||
| - name: CHON | ||
| credence: low | ||
| - name: BurcatNS | ||
| credence: low | ||
| kinetics: | ||
| - primaryNitrogenLibrary | ||
| - HydrazinePDep | ||
| - Ethylamine | ||
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| sulfur: | ||
| thermo: | ||
| - name: primaryNS | ||
| credence: low | ||
| - name: SulfurGlarborgH2S | ||
| credence: low | ||
| - name: SulfurGlarborgBozzeli | ||
| credence: low | ||
| - name: BurcatNS | ||
| credence: low | ||
| kinetics: | ||
| - primarySulfurLibrary | ||
| - Sulfur/DMDS | ||
| - Sulfur/DMS | ||
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||
| combustion: | ||
| thermo: | ||
| - FFCM1(-) | ||
| - NOx2018 | ||
| - name: CHO | ||
| credence: low | ||
| kinetics: | ||
| - FFCM1(-) | ||
| - 2006_Joshi_OH_CO | ||
| - 2005_Senosiain_OH_C2H2 | ||
| - NOx2018 | ||
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| CH_pyrolysis: | ||
| thermo: | ||
| - NOx2018 | ||
| - Butadiene_Dimerization | ||
| - C10H11 | ||
| - s3_5_7_ane | ||
| - Fulvene_H | ||
| - naphthalene_H | ||
| - vinylCPD_H | ||
| - Lai_Hexylbenzene | ||
| - Narayanaswamy | ||
| - SABIC_aromatics_1dHR_extended | ||
| - SABIC_aromatics_1dHR | ||
| - SABIC_aromatics | ||
| - heavy_oil_ccsdtf12_1dHR | ||
| - bio_oil | ||
| - Chernov | ||
| - CurranPentane | ||
| - Klippenstein_Glarborg2016 | ||
| - name: CH | ||
| credence: low | ||
| kinetics: | ||
| - 2001_Tokmakov_H_Toluene_to_CH3_Benzene | ||
| - 2003_Miller_Propargyl_Recomb_High_P | ||
| - 2009_Sharma_C5H5_CH3_highP | ||
| - 2015_Buras_C2H3_C4H6_highP | ||
| - Butadiene_Dimerization | ||
| - C10H11 | ||
| - C12H11_pdep | ||
| - C2H2_init | ||
| - C6H5_C4H4_Mebel | ||
| - Fulvene_H | ||
| - Mebel_Naphthyl | ||
| - Mebel_C6H5_C2H2 | ||
| - biCPD_H_shift | ||
| - c-C5H5_CH3_Sharma | ||
| - fascella | ||
| - kislovB | ||
| - naphthalene_H | ||
| - vinylCPD_H | ||
| - First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP | ||
| - First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP | ||
| - First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP | ||
| - First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP | ||
| - First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP | ||
| - First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP | ||
| - First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP | ||
| - First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP | ||
| - First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP | ||
| - First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP | ||
| - First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective | ||
| - Aromatics_high_pressure/C10H10_1 | ||
| - Aromatics_high_pressure/C10H10_2 | ||
| - Aromatics_high_pressure/C10H10_H_abstraction | ||
| - Aromatics_high_pressure/C10H11_1 | ||
| - Aromatics_high_pressure/C10H11_2 | ||
| - Aromatics_high_pressure/C10H11_3 | ||
| - Aromatics_high_pressure/C10H11_4 | ||
| - Aromatics_high_pressure/C10H7 | ||
| - Aromatics_high_pressure/C10H8_H_abstraction_H_recomb | ||
| - Aromatics_high_pressure/C10H9_1 | ||
| - Aromatics_high_pressure/C10H9_2 | ||
| - Aromatics_high_pressure/C10H9_3 | ||
| - Aromatics_high_pressure/C10H9_4 | ||
| - Aromatics_high_pressure/C12H10_1 | ||
| - Aromatics_high_pressure/C12H10_2 | ||
| - Aromatics_high_pressure/C12H10_H_abstraction | ||
| - Aromatics_high_pressure/C12H11 | ||
| - Aromatics_high_pressure/C12H8_H_abstraction | ||
| - Aromatics_high_pressure/C12H9 | ||
| - Aromatics_high_pressure/C14H10_H_abstraction_H_recomb | ||
| - Aromatics_high_pressure/C14H11_1 | ||
| - Aromatics_high_pressure/C14H11_2 | ||
| - Aromatics_high_pressure/C14H11_3 | ||
| - Aromatics_high_pressure/C14H11_4 | ||
| - Aromatics_high_pressure/C14H9 | ||
| - Aromatics_high_pressure/C16H11 | ||
| - Aromatics_high_pressure/C7H8 | ||
| - Aromatics_high_pressure/C7H8_H_abstraction | ||
| - Aromatics_high_pressure/C7H9 | ||
| - Aromatics_high_pressure/C8H6_H_abstraction | ||
| - Aromatics_high_pressure/C8H7 | ||
| - Aromatics_high_pressure/C8H8_H_abstraction | ||
| - Aromatics_high_pressure/C8H9 | ||
| - Aromatics_high_pressure/C9H10_H_abstraction | ||
| - Aromatics_high_pressure/C9H11 | ||
| - Aromatics_high_pressure/C9H7 | ||
| - Aromatics_high_pressure/C9H8_1 | ||
| - Aromatics_high_pressure/C9H8_2 | ||
| - Aromatics_high_pressure/C9H8_H_abstraction | ||
| - Aromatics_high_pressure/C9H9_1 | ||
| - Aromatics_high_pressure/C9H9_2 | ||
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