libraries.yml

# Recommended RMG libraries per application

primary:
  thermo:
    - primaryThermoLibrary
    - BurkeH2O2
    - Spiekermann_refining_elementary_reactions
    - thermo_DFT_CCSDTF12_BAC
    - DFT_QCI_thermo
    - CBS_QB3_1dHR
  kinetics:
    - primaryH2O2

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

sulfur:
  thermo:
    - name: primaryNS
      credence: low
    - name: SulfurGlarborgH2S
      credence: low
    - name: SulfurGlarborgBozzeli
      credence: low
    - name: BurcatNS
      credence: low
  kinetics:
    - primarySulfurLibrary
    - Sulfur/DMDS
    - Sulfur/DMS

combustion:
  thermo:
    - FFCM1(-)
    - NOx2018
    - name: CHO
      credence: low
  kinetics:
    - FFCM1(-)
    - 2006_Joshi_OH_CO
    - 2005_Senosiain_OH_C2H2
    - NOx2018

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