From 80086c4bd890d4c29ca0c4d509212ab968d26a64 Mon Sep 17 00:00:00 2001 From: Fariba Seyedzadeh Date: Wed, 9 May 2012 18:00:49 -0400 Subject: [PATCH 1/4] Fixes to group Intra_R_Add_Endocyclic definitions See https://github.com/GreenGroup/RMG-Py/issues/69 for detailed workup. R5_DS_allenic now has consistent atom types and bonds, i.e. *2 is always a Cdd with 2 double bonds. *3 cannot be a Ct nor have a triple bond. multiplebond_intra also now allows *2 to be Cdd --- .../kinetics/families/Intra_R_Add_Endocyclic/groups.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index b46dbc0202..245387cad6 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -47,7 +47,7 @@ label = "multiplebond_intra", group = """ -1 *2 {Cd,Ct,CO} 0 {2,{D,T}} +1 *2 {Cd,Cdd,Ct,CO} 0 {2,{D,T}} 2 *3 {Cd,Cdd,Ct,Od} 0 {1,{D,T}} """, kinetics = None, @@ -892,10 +892,10 @@ group = """ 1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,D} -4 *2 {Cd,Ct,CO} 0 {3,D} {5,{D,T}} -5 *3 {Cd,Cdd,Ct,Od} 0 {4,{D,T}} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,D} +4 *2 Cdd 0 {3,D}, {5,D} +5 *3 {Cd,Od} 0 {4,D} """, kinetics = KineticsData(Tdata=([300,400,500,600,800,1000,1500,2000],"K"), kdata=([79133.7,5560.64,1112.32,376.427,95.3385,41.1592,12.9781,7.09405],"s^-1")), reference = None, From ade7b959dce905495e7c69339020e3d0ec71cde9 Mon Sep 17 00:00:00 2001 From: Fariba Seyedzadeh Date: Mon, 20 Aug 2012 11:38:56 -0400 Subject: [PATCH 2/4] Replace arrheniusHigh with arrheniusLow in ThirdBody reactions. Third body reactions are all in their low pressure limit when they depend on the collider concentration. This change was made in RMG-Py in GreenGroup/RMG-Py@2ea65224ada6ec72a32956cc2a7c8061e8ce98fd See issue GreenGroup/RMG-Database#7 --- input/kinetics/libraries/Dooley/C1.py | 16 +++++----- .../libraries/Dooley/methylformate.py | 16 +++++----- .../Dooley/methylformate_all_ARHEbathgas.py | 16 +++++----- .../Dooley/methylformate_all_N2bathgas.py | 16 +++++----- input/kinetics/libraries/GRI-HCO.py | 2 +- input/kinetics/libraries/GRI-Mech3.0.py | 12 +++---- input/kinetics/libraries/Glarborg/C0.py | 8 ++--- input/kinetics/libraries/Glarborg/C1.py | 10 +++--- input/kinetics/libraries/Glarborg/C2.py | 10 +++--- input/kinetics/libraries/Glarborg/C3.py | 10 +++--- input/kinetics/libraries/KlippensteinH2O2.py | 8 ++--- input/kinetics/libraries/OxygenSingTrip.py | 4 +-- .../libraries/combustion_core/version2.py | 20 ++++++------ .../libraries/combustion_core/version3.py | 32 +++++++++---------- .../libraries/combustion_core/version4.py | 30 ++++++++--------- .../libraries/combustion_core/version5.py | 30 ++++++++--------- 16 files changed, 120 insertions(+), 120 deletions(-) diff --git a/input/kinetics/libraries/Dooley/C1.py b/input/kinetics/libraries/Dooley/C1.py index 4dd41ce4c5..7a93974d47 100644 --- a/input/kinetics/libraries/Dooley/C1.py +++ b/input/kinetics/libraries/Dooley/C1.py @@ -5903,7 +5903,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -5942,7 +5942,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -5976,7 +5976,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75}, ), reference = None, @@ -6010,7 +6010,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38}, ), reference = None, @@ -6167,7 +6167,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -6203,7 +6203,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -6240,7 +6240,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -6591,7 +6591,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0}, ), reference = None, diff --git a/input/kinetics/libraries/Dooley/methylformate.py b/input/kinetics/libraries/Dooley/methylformate.py index 752bafa220..5edf860834 100644 --- a/input/kinetics/libraries/Dooley/methylformate.py +++ b/input/kinetics/libraries/Dooley/methylformate.py @@ -31448,7 +31448,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -31487,7 +31487,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -31521,7 +31521,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75}, ), reference = None, @@ -31555,7 +31555,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38}, ), reference = None, @@ -31712,7 +31712,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -31748,7 +31748,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -31785,7 +31785,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -32136,7 +32136,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0}, ), reference = None, diff --git a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py index 5fd2677a66..203868fdee 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py +++ b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py @@ -73386,7 +73386,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -73425,7 +73425,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -73463,7 +73463,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75}, ), reference = None, @@ -73501,7 +73501,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38}, ), reference = None, @@ -73672,7 +73672,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73753,7 +73753,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73790,7 +73790,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -74271,7 +74271,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0}, ), reference = None, diff --git a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py index 6563178f8d..d3e98afec7 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py +++ b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py @@ -73386,7 +73386,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -73425,7 +73425,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -73463,7 +73463,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75}, ), reference = None, @@ -73501,7 +73501,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38}, ), reference = None, @@ -73671,7 +73671,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73752,7 +73752,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73789,7 +73789,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -74270,7 +74270,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0}, ), reference = None, diff --git a/input/kinetics/libraries/GRI-HCO.py b/input/kinetics/libraries/GRI-HCO.py index 5d278d079c..7f7e585227 100644 --- a/input/kinetics/libraries/GRI-HCO.py +++ b/input/kinetics/libraries/GRI-HCO.py @@ -78,7 +78,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.87e+17,"s^-1"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.87e+17,"s^-1"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 0, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, diff --git a/input/kinetics/libraries/GRI-Mech3.0.py b/input/kinetics/libraries/GRI-Mech3.0.py index 56dbd4ec4f..6a51f73012 100644 --- a/input/kinetics/libraries/GRI-Mech3.0.py +++ b/input/kinetics/libraries/GRI-Mech3.0.py @@ -7478,7 +7478,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.2e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.2e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "C(=O)=O": 3.6, "CC": 3, "O": 15.4, "[Ar]": 0.83, "[C]=O": 1.75, "[H][H]": 2.4}, ), reference = None, @@ -7512,7 +7512,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(5e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, @@ -7548,7 +7548,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(2.8e+18,"cm^3/(mol*s)"), n=-0.86, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.8e+18,"cm^3/(mol*s)"), n=-0.86, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 1.5, "CC": 1.5, "N#N": 0, "O": 0, "[Ar]": 0, "[C]=O": 0.75, "[O][O]": 0}, ), reference = None, @@ -7583,7 +7583,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "C(=O)=O": 0, "CC": 3, "O": 0, "[Ar]": 0.63, "[H][H]": 0}, ), reference = None, @@ -7617,7 +7617,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(2.2e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.2e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "CC": 3, "O": 3.65, "[Ar]": 0.38, "[H][H]": 0.73}, ), reference = None, @@ -7653,7 +7653,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.87e+17,"s^-1"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.87e+17,"s^-1"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 0, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, diff --git a/input/kinetics/libraries/Glarborg/C0.py b/input/kinetics/libraries/Glarborg/C0.py index cb43b46842..6759b965cf 100644 --- a/input/kinetics/libraries/Glarborg/C0.py +++ b/input/kinetics/libraries/Glarborg/C0.py @@ -821,7 +821,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[H][H]": 0}, ), reference = None, @@ -855,7 +855,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 5}, ), reference = None, @@ -890,7 +890,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 1.5, "O": 10, "[O][O]": 1.5}, ), reference = None, @@ -924,7 +924,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 12, "[Ar]": 0.38, "[H][H]": 0.73}, ), reference = None, diff --git a/input/kinetics/libraries/Glarborg/C1.py b/input/kinetics/libraries/Glarborg/C1.py index b752542898..13e172136e 100644 --- a/input/kinetics/libraries/Glarborg/C1.py +++ b/input/kinetics/libraries/Glarborg/C1.py @@ -6068,7 +6068,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[H][H]": 0}, ), reference = None, @@ -6102,7 +6102,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 5}, ), reference = None, @@ -6137,7 +6137,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 1.5, "O": 10, "[O][O]": 1.5}, ), reference = None, @@ -6171,7 +6171,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 12, "[Ar]": 0.38, "[H][H]": 0.73}, ), reference = None, @@ -6200,7 +6200,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1e+13,"s^-1"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1e+13,"s^-1"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[Ar]": 0, "[H]": 0}, ), reference = None, diff --git a/input/kinetics/libraries/Glarborg/C2.py b/input/kinetics/libraries/Glarborg/C2.py index 32b498241d..b44c0ec501 100644 --- a/input/kinetics/libraries/Glarborg/C2.py +++ b/input/kinetics/libraries/Glarborg/C2.py @@ -16238,7 +16238,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[H][H]": 0}, ), reference = None, @@ -16272,7 +16272,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 5}, ), reference = None, @@ -16307,7 +16307,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 1.5, "O": 10, "[O][O]": 1.5}, ), reference = None, @@ -16341,7 +16341,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 12, "[Ar]": 0.38, "[H][H]": 0.73}, ), reference = None, @@ -16370,7 +16370,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1e+13,"s^-1"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1e+13,"s^-1"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[Ar]": 0, "[H]": 0}, ), reference = None, diff --git a/input/kinetics/libraries/Glarborg/C3.py b/input/kinetics/libraries/Glarborg/C3.py index c0bcaf680d..2321118796 100644 --- a/input/kinetics/libraries/Glarborg/C3.py +++ b/input/kinetics/libraries/Glarborg/C3.py @@ -20761,7 +20761,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[H][H]": 0}, ), reference = None, @@ -20795,7 +20795,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 5}, ), reference = None, @@ -20830,7 +20830,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 1.5, "O": 10, "[O][O]": 1.5}, ), reference = None, @@ -20864,7 +20864,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 12, "[Ar]": 0.38, "[H][H]": 0.73}, ), reference = None, @@ -20893,7 +20893,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1e+13,"s^-1"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1e+13,"s^-1"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[Ar]": 0, "[H]": 0}, ), reference = None, diff --git a/input/kinetics/libraries/KlippensteinH2O2.py b/input/kinetics/libraries/KlippensteinH2O2.py index e37fe89b12..45650eb4b2 100644 --- a/input/kinetics/libraries/KlippensteinH2O2.py +++ b/input/kinetics/libraries/KlippensteinH2O2.py @@ -725,7 +725,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -760,7 +760,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -794,7 +794,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75}, ), reference = None, @@ -828,7 +828,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.064e+27,"s^-1"), n=-3.322, Ea=(120790,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.064e+27,"s^-1"), n=-3.322, Ea=(120790,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "N#N": 2, "O": 0, "[C]=O": 1.9, "[H][H]": 3, "[He]": 1.1, "[O][O]": 1.5}, ), reference = None, diff --git a/input/kinetics/libraries/OxygenSingTrip.py b/input/kinetics/libraries/OxygenSingTrip.py index 1df8fbec7c..72f4c1dace 100644 --- a/input/kinetics/libraries/OxygenSingTrip.py +++ b/input/kinetics/libraries/OxygenSingTrip.py @@ -60,7 +60,7 @@ degeneracy = 1, duplicate = True, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.05,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.05,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 4.29, "[O][O]": 5.43}, ), reference = None, @@ -97,7 +97,7 @@ degeneracy = 1, duplicate = True, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3e+06,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3e+06,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"N#N": 0.028, "O": 1.783, "[Ar]": 0.00166, "[C]=O": 14, "[H][H]": 1, "[O][O]": 0.34, "c1ccccc1": 1.067}, ), reference = None, diff --git a/input/kinetics/libraries/combustion_core/version2.py b/input/kinetics/libraries/combustion_core/version2.py index c310a9b9ef..763b205e14 100644 --- a/input/kinetics/libraries/combustion_core/version2.py +++ b/input/kinetics/libraries/combustion_core/version2.py @@ -4266,7 +4266,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.54e+15,"cm^3/(mol*s)"), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.54e+15,"cm^3/(mol*s)"), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4304,7 +4304,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.4e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.4e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4341,7 +4341,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.26e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.26e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4378,7 +4378,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.57e+15,"s^-1"), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.57e+15,"s^-1"), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4414,7 +4414,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.49e+14,"s^-1"), n=0, Ea=(65.93,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.49e+14,"s^-1"), n=0, Ea=(65.93,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4443,7 +4443,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.51e+13,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.51e+13,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 0.48, "C#C": 3.2, "C(=O)=O": 1.5, "C=C": 1.6, "CC": 1.44, "N#N": 0.4, "O": 6.5, "[Ar]": 0.24, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4477,7 +4477,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(2.91e+16,"s^-1"), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.91e+16,"s^-1"), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4514,7 +4514,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(9.97e+16,"s^-1"), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9.97e+16,"s^-1"), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4549,7 +4549,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(5.4e+13,"cm^3/(mol*s)"), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5.4e+13,"cm^3/(mol*s)"), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4585,7 +4585,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(2.1e+18,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.1e+18,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.67, "O": 0, "[Ar]": 0.29, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, diff --git a/input/kinetics/libraries/combustion_core/version3.py b/input/kinetics/libraries/combustion_core/version3.py index 5e6bfa9365..06d9166925 100644 --- a/input/kinetics/libraries/combustion_core/version3.py +++ b/input/kinetics/libraries/combustion_core/version3.py @@ -5798,7 +5798,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.54e+15,"cm^3/(mol*s)"), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.54e+15,"cm^3/(mol*s)"), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5836,7 +5836,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.4e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.4e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5873,7 +5873,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.26e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.26e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5910,7 +5910,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.57e+15,"s^-1"), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.57e+15,"s^-1"), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5946,7 +5946,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(4.49e+14,"s^-1"), n=0, Ea=(65.93,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.49e+14,"s^-1"), n=0, Ea=(65.93,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5975,7 +5975,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.51e+13,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.51e+13,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 0.48, "C#C": 3.2, "C(=O)=O": 1.5, "C=C": 1.6, "CC": 1.44, "N#N": 0.4, "O": 6.5, "[Ar]": 0.24, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6009,7 +6009,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(2.91e+16,"s^-1"), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.91e+16,"s^-1"), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6046,7 +6046,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(9.97e+16,"s^-1"), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9.97e+16,"s^-1"), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6081,7 +6081,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(5.4e+13,"cm^3/(mol*s)"), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5.4e+13,"cm^3/(mol*s)"), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6117,7 +6117,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(2.1e+18,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.1e+18,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.67, "O": 0, "[Ar]": 0.29, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6153,7 +6153,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(7.4e+17,"s^-1"), n=0, Ea=(404.09,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7.4e+17,"s^-1"), n=0, Ea=(404.09,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6188,7 +6188,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.87e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.87e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[H][H]": 0, "[O][O]": 0.4}, ), reference = None, @@ -6222,7 +6222,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.18e+19,"cm^3/(mol*s)"), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.18e+19,"cm^3/(mol*s)"), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6256,7 +6256,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(5.53e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5.53e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 2.55, "[Ar]": 0.15, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6292,7 +6292,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.55e+14,"s^-1"), n=0, Ea=(56.46,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.55e+14,"s^-1"), n=0, Ea=(56.46,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6328,7 +6328,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.26e+16,"s^-1"), n=0, Ea=(125.6,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.26e+16,"s^-1"), n=0, Ea=(125.6,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, diff --git a/input/kinetics/libraries/combustion_core/version4.py b/input/kinetics/libraries/combustion_core/version4.py index c643b684ff..714b54d99a 100644 --- a/input/kinetics/libraries/combustion_core/version4.py +++ b/input/kinetics/libraries/combustion_core/version4.py @@ -5639,7 +5639,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.54e+15,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.54e+15,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5677,7 +5677,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.4e+36,"s^-1","*|/",1.2), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.4e+36,"s^-1","*|/",1.2), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5714,7 +5714,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.26e+36,"s^-1","*|/",1.2), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.26e+36,"s^-1","*|/",1.2), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5751,7 +5751,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.57e+15,"s^-1","*|/",1.2), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.57e+15,"s^-1","*|/",1.2), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5780,7 +5780,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.51e+13,"s^-1","*|/",1.2), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.51e+13,"s^-1","*|/",1.2), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 0.48, "C#C": 3.2, "C(=O)=O": 1.5, "C=C": 1.6, "CC": 1.44, "N#N": 0.4, "O": 6.5, "[Ar]": 0.24, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5815,7 +5815,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(2.91e+16,"s^-1","*|/",1.2), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.91e+16,"s^-1","*|/",1.2), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5852,7 +5852,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(9.97e+16,"s^-1","*|/",1.2), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9.97e+16,"s^-1","*|/",1.2), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5887,7 +5887,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(5.4e+13,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5.4e+13,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5923,7 +5923,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(2.1e+18,"cm^3/(mol*s)","*|/",1.2), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.1e+18,"cm^3/(mol*s)","*|/",1.2), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.67, "O": 0, "[Ar]": 0.29, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5959,7 +5959,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(7.4e+17,"s^-1","*|/",1.2), n=0, Ea=(404.09,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7.4e+17,"s^-1","*|/",1.2), n=0, Ea=(404.09,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5994,7 +5994,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.87e+18,"cm^3/(mol*s)","*|/",1.2), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.87e+18,"cm^3/(mol*s)","*|/",1.2), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[H][H]": 0, "[O][O]": 0.4}, ), reference = None, @@ -6028,7 +6028,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.18e+19,"cm^3/(mol*s)","*|/",1.2), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.18e+19,"cm^3/(mol*s)","*|/",1.2), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6062,7 +6062,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(5.53e+22,"cm^3/(mol*s)","*|/",1.2), n=-2, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5.53e+22,"cm^3/(mol*s)","*|/",1.2), n=-2, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 2.55, "[Ar]": 0.15, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6098,7 +6098,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.55e+14,"s^-1","*|/",1.2), n=0, Ea=(56.46,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.55e+14,"s^-1","*|/",1.2), n=0, Ea=(56.46,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6134,7 +6134,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.26e+16,"s^-1","*|/",1.2), n=0, Ea=(125.6,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.26e+16,"s^-1","*|/",1.2), n=0, Ea=(125.6,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, diff --git a/input/kinetics/libraries/combustion_core/version5.py b/input/kinetics/libraries/combustion_core/version5.py index 2223f59f3f..3320903b5b 100644 --- a/input/kinetics/libraries/combustion_core/version5.py +++ b/input/kinetics/libraries/combustion_core/version5.py @@ -5639,7 +5639,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.54e+15,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.54e+15,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5677,7 +5677,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.4e+36,"s^-1","*|/",1.2), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.4e+36,"s^-1","*|/",1.2), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5714,7 +5714,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(3.26e+36,"s^-1","*|/",1.2), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.26e+36,"s^-1","*|/",1.2), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5751,7 +5751,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(6.57e+15,"s^-1","*|/",1.2), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.57e+15,"s^-1","*|/",1.2), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5780,7 +5780,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.51e+13,"s^-1","*|/",1.2), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.51e+13,"s^-1","*|/",1.2), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 0.48, "C#C": 3.2, "C(=O)=O": 1.5, "C=C": 1.6, "CC": 1.44, "N#N": 0.4, "O": 6.5, "[Ar]": 0.24, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5815,7 +5815,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(2.91e+16,"s^-1","*|/",1.2), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.91e+16,"s^-1","*|/",1.2), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5852,7 +5852,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(9.97e+16,"s^-1","*|/",1.2), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9.97e+16,"s^-1","*|/",1.2), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5887,7 +5887,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(5.4e+13,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5.4e+13,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5923,7 +5923,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(2.1e+18,"cm^3/(mol*s)","*|/",1.2), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.1e+18,"cm^3/(mol*s)","*|/",1.2), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.67, "O": 0, "[Ar]": 0.29, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5959,7 +5959,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(7.4e+17,"s^-1","*|/",1.2), n=0, Ea=(404.09,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7.4e+17,"s^-1","*|/",1.2), n=0, Ea=(404.09,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5994,7 +5994,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.87e+18,"cm^3/(mol*s)","*|/",1.2), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.87e+18,"cm^3/(mol*s)","*|/",1.2), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[H][H]": 0, "[O][O]": 0.4}, ), reference = None, @@ -6028,7 +6028,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.18e+19,"cm^3/(mol*s)","*|/",1.2), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.18e+19,"cm^3/(mol*s)","*|/",1.2), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6062,7 +6062,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(5.53e+22,"cm^3/(mol*s)","*|/",1.2), n=-2, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5.53e+22,"cm^3/(mol*s)","*|/",1.2), n=-2, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 2.55, "[Ar]": 0.15, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6098,7 +6098,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.55e+14,"s^-1","*|/",1.2), n=0, Ea=(56.46,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.55e+14,"s^-1","*|/",1.2), n=0, Ea=(56.46,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6134,7 +6134,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusHigh = Arrhenius(A=(1.26e+16,"s^-1","*|/",1.2), n=0, Ea=(125.6,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.26e+16,"s^-1","*|/",1.2), n=0, Ea=(125.6,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, From 8e9bf5711b87d707e4fbf5da4b9745d2cfaae1fe Mon Sep 17 00:00:00 2001 From: Fariba Seyedzadeh Date: Mon, 20 Aug 2012 12:01:11 -0400 Subject: [PATCH 3/4] Correct units in ThirdBody and Pressure-dependent reactions Replace arrhenius coefficient unit 'cm^3/(mol*s)' with 'cm^6/(mol*s)' and 's^-1' with 'cm^3/(mol*s)' in ThirdBody reactions See issue GreenGroup/RMG-Database#7 --- input/kinetics/libraries/Dooley/C1.py | 38 ++++---- .../libraries/Dooley/methylformate.py | 82 ++++++++-------- .../libraries/Dooley/methylformate_2.py | 10 +- .../Dooley/methylformate_all_ARHEbathgas.py | 94 +++++++++---------- .../Dooley/methylformate_all_N2bathgas.py | 94 +++++++++---------- input/kinetics/libraries/GRI-HCO.py | 2 +- input/kinetics/libraries/GRI-Mech3.0.py | 60 ++++++------ input/kinetics/libraries/Glarborg/C0.py | 12 +-- input/kinetics/libraries/Glarborg/C1.py | 36 +++---- input/kinetics/libraries/Glarborg/C2.py | 34 +++---- input/kinetics/libraries/Glarborg/C3.py | 50 +++++----- input/kinetics/libraries/KlippensteinH2O2.py | 12 +-- input/kinetics/libraries/OxygenSingTrip.py | 4 +- .../libraries/combustion_core/version2.py | 20 ++-- .../libraries/combustion_core/version3.py | 32 +++---- .../libraries/combustion_core/version4.py | 10 +- .../libraries/combustion_core/version5.py | 10 +- 17 files changed, 300 insertions(+), 300 deletions(-) diff --git a/input/kinetics/libraries/Dooley/C1.py b/input/kinetics/libraries/Dooley/C1.py index 7a93974d47..5db3750eae 100644 --- a/input/kinetics/libraries/Dooley/C1.py +++ b/input/kinetics/libraries/Dooley/C1.py @@ -5903,7 +5903,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.577e+19,"cm^3/(mol*s)"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -5942,7 +5942,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.165e+15,"cm^6/(mol^2*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -5976,7 +5976,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.714e+18,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75}, ), reference = None, @@ -6010,7 +6010,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.8e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38}, ), reference = None, @@ -6047,7 +6047,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.475e+12,"cm^3/(mol*s)"), n=0.6, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6.366e+20,"cm^3/(mol*s)"), n=-1.72, Ea=(524.8,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6.366e+20,"cm^6/(mol^2*s)"), n=-1.72, Ea=(524.8,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 11, "[C]=O": 1.9, "[H][H]": 2, "[O][O]": 0.78}, alpha = 0.8, T3 = (1e-30,"K"), @@ -6086,7 +6086,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.951e+14,"s^-1"), n=0, Ea=(48430,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.202e+17,"s^-1"), n=0, Ea=(45500,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.202e+17,"cm^3/(mol*s)"), n=0, Ea=(45500,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.64, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.64}, alpha = 0.5, T3 = (1e-30,"K"), @@ -6131,7 +6131,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.8e+10,"cm^3/(mol*s)"), n=0, Ea=(2384,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.55e+24,"cm^3/(mol*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.55e+24,"cm^6/(mol^2*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.87, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -6167,7 +6167,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.7485e+11,"cm^3/(mol*s)"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -6203,7 +6203,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.3e+39,"cm^3/(mol*s)"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -6240,7 +6240,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.1e+45,"cm^3/(mol*s)"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -6276,7 +6276,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.277e+15,"cm^3/(mol*s)"), n=-0.69, Ea=(174.86,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(8.054e+31,"cm^3/(mol*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(8.054e+31,"cm^6/(mol^2*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2}, alpha = 0, T3 = (570,"K"), @@ -6315,7 +6315,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.27e+16,"cm^3/(mol*s)"), n=-0.63, Ea=(383,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.477e+33,"cm^3/(mol*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.477e+33,"cm^6/(mol^2*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.783, T3 = (74,"K"), @@ -6355,7 +6355,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.79e+18,"cm^3/(mol*s)"), n=-1.43, Ea=(1330,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4e+36,"cm^3/(mol*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4e+36,"cm^6/(mol^2*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.412, T3 = (195,"K"), @@ -6396,7 +6396,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.055e+12,"cm^3/(mol*s)"), n=0.5, Ea=(86,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.36e+31,"cm^3/(mol*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.36e+31,"cm^6/(mol^2*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6, T3 = (100,"K"), @@ -6437,7 +6437,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.43e+12,"cm^3/(mol*s)"), n=0.515, Ea=(50,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.66e+41,"cm^3/(mol*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.66e+41,"cm^6/(mol^2*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7, T3 = (100,"K"), @@ -6477,7 +6477,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.82e+17,"cm^3/(mol*s)"), n=-1.16, Ea=(1145,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.88e+38,"cm^3/(mol*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.88e+38,"cm^6/(mol^2*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6027, T3 = (208,"K"), @@ -6516,7 +6516,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.5e+16,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.2e+27,"cm^3/(mol*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.2e+27,"cm^6/(mol^2*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.68, T3 = (78,"K"), @@ -6558,7 +6558,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11,"cm^3/(mol*s)"), n=0.5, Ea=(4510,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.69e+33,"cm^3/(mol*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.69e+33,"cm^6/(mol^2*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.5907, T3 = (275,"K"), @@ -6591,7 +6591,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9e+12,"cm^3/(mol*s)"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0}, ), reference = None, diff --git a/input/kinetics/libraries/Dooley/methylformate.py b/input/kinetics/libraries/Dooley/methylformate.py index 5edf860834..b2ceb65169 100644 --- a/input/kinetics/libraries/Dooley/methylformate.py +++ b/input/kinetics/libraries/Dooley/methylformate.py @@ -31448,7 +31448,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.577e+19,"cm^3/(mol*s)"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -31487,7 +31487,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.165e+15,"cm^6/(mol^2*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -31521,7 +31521,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.714e+18,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75}, ), reference = None, @@ -31555,7 +31555,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.8e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38}, ), reference = None, @@ -31592,7 +31592,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.475e+12,"cm^3/(mol*s)"), n=0.6, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6.366e+20,"cm^3/(mol*s)"), n=-1.72, Ea=(524.8,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6.366e+20,"cm^6/(mol^2*s)"), n=-1.72, Ea=(524.8,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 11, "[C]=O": 1.9, "[H][H]": 2, "[O][O]": 0.78}, alpha = 0.8, T3 = (1e-30,"K"), @@ -31631,7 +31631,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.951e+14,"s^-1"), n=0, Ea=(48430,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.202e+17,"s^-1"), n=0, Ea=(45500,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.202e+17,"cm^3/(mol*s)"), n=0, Ea=(45500,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.64, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.64}, alpha = 0.5, T3 = (1e-30,"K"), @@ -31676,7 +31676,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.8e+10,"cm^3/(mol*s)"), n=0, Ea=(2384,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.55e+24,"cm^3/(mol*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.55e+24,"cm^6/(mol^2*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.87, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -31712,7 +31712,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.7485e+11,"cm^3/(mol*s)"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -31748,7 +31748,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.3e+39,"cm^3/(mol*s)"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -31785,7 +31785,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.1e+45,"cm^3/(mol*s)"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -31821,7 +31821,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.277e+15,"cm^3/(mol*s)"), n=-0.69, Ea=(174.86,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(8.054e+31,"cm^3/(mol*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(8.054e+31,"cm^6/(mol^2*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2}, alpha = 0, T3 = (570,"K"), @@ -31860,7 +31860,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.27e+16,"cm^3/(mol*s)"), n=-0.63, Ea=(383,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.477e+33,"cm^3/(mol*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.477e+33,"cm^6/(mol^2*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.783, T3 = (74,"K"), @@ -31900,7 +31900,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.79e+18,"cm^3/(mol*s)"), n=-1.43, Ea=(1330,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4e+36,"cm^3/(mol*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4e+36,"cm^6/(mol^2*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.412, T3 = (195,"K"), @@ -31941,7 +31941,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.055e+12,"cm^3/(mol*s)"), n=0.5, Ea=(86,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.36e+31,"cm^3/(mol*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.36e+31,"cm^6/(mol^2*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6, T3 = (100,"K"), @@ -31982,7 +31982,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.43e+12,"cm^3/(mol*s)"), n=0.515, Ea=(50,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.66e+41,"cm^3/(mol*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.66e+41,"cm^6/(mol^2*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7, T3 = (100,"K"), @@ -32022,7 +32022,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.82e+17,"cm^3/(mol*s)"), n=-1.16, Ea=(1145,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.88e+38,"cm^3/(mol*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.88e+38,"cm^6/(mol^2*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6027, T3 = (208,"K"), @@ -32061,7 +32061,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.5e+16,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.2e+27,"cm^3/(mol*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.2e+27,"cm^6/(mol^2*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.68, T3 = (78,"K"), @@ -32103,7 +32103,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11,"cm^3/(mol*s)"), n=0.5, Ea=(4510,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.69e+33,"cm^3/(mol*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.69e+33,"cm^6/(mol^2*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.5907, T3 = (275,"K"), @@ -32136,7 +32136,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9e+12,"cm^3/(mol*s)"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0}, ), reference = None, @@ -32369,7 +32369,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.21e+17,"cm^3/(mol*s)"), n=-0.99, Ea=(1580,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.99e+41,"cm^3/(mol*s)"), n=-7.08, Ea=(6685,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.99e+41,"cm^6/(mol^2*s)"), n=-7.08, Ea=(6685,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.842, T3 = (125,"K"), @@ -32410,7 +32410,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11,"cm^3/(mol*s)"), n=0.454, Ea=(1820,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(9e+41,"cm^3/(mol*s)"), n=-7.62, Ea=(6970,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(9e+41,"cm^6/(mol^2*s)"), n=-7.62, Ea=(6970,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.9753, T3 = (210,"K"), @@ -32452,7 +32452,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3e+12,"s^-1"), n=0, Ea=(16720,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.2e+15,"s^-1"), n=0, Ea=(12518,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.2e+15,"cm^3/(mol*s)"), n=0, Ea=(12518,"cal/mol"), T0=1), efficiencies = {}, ), reference = None, @@ -32569,7 +32569,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.36e+14,"cm^3/(mol*s)"), n=0.17, Ea=(660,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.4e+30,"cm^3/(mol*s)"), n=-3.86, Ea=(3320,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.4e+30,"cm^6/(mol^2*s)"), n=-3.86, Ea=(3320,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.782, T3 = (207.5,"K"), @@ -32611,7 +32611,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8e+12,"s^-1"), n=0.44, Ea=(88770,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.58e+51,"s^-1"), n=-9.3, Ea=(97800,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.58e+51,"cm^3/(mol*s)"), n=-9.3, Ea=(97800,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.735, T3 = (180,"K"), @@ -32652,7 +32652,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.6e+12,"cm^3/(mol*s)"), n=0, Ea=(2400,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.8e+40,"cm^3/(mol*s)"), n=-7.27, Ea=(7220,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.8e+40,"cm^6/(mol^2*s)"), n=-7.27, Ea=(7220,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.751, T3 = (98.5,"K"), @@ -32693,7 +32693,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+17,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.75e+33,"cm^3/(mol*s)"), n=-4.8, Ea=(1900,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.75e+33,"cm^6/(mol^2*s)"), n=-4.8, Ea=(1900,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.646, T3 = (132,"K"), @@ -32735,7 +32735,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.71e+23,"s^-1"), n=-1.68, Ea=(94400,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.11e+85,"s^-1"), n=-18.84, Ea=(113100,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.11e+85,"cm^3/(mol*s)"), n=-18.84, Ea=(113100,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2, "[H][H]": 2}, alpha = 0.5, T3 = (550,"K"), @@ -32777,7 +32777,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.4e+23,"s^-1"), n=-1.62, Ea=(99540,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.11e+85,"s^-1"), n=-18.8, Ea=(118770,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.11e+85,"cm^3/(mol*s)"), n=-18.8, Ea=(118770,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2, "[H][H]": 2}, alpha = 0.5, T3 = (650,"K"), @@ -32819,7 +32819,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.79e+13,"s^-1"), n=0.09, Ea=(66140,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.57e+83,"s^-1"), n=-18.85, Ea=(86453,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.57e+83,"cm^3/(mol*s)"), n=-18.85, Ea=(86453,"cal/mol"), T0=1), efficiencies = {"O": 5}, alpha = 0.7, T3 = (350,"K"), @@ -32863,7 +32863,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.24e+11,"s^-1"), n=0.1, Ea=(91010,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.46e+87,"s^-1"), n=-19.42, Ea=(115580,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.46e+87,"cm^3/(mol*s)"), n=-19.42, Ea=(115580,"cal/mol"), T0=1), efficiencies = {"O": 5}, alpha = 0.9, T3 = (900,"K"), @@ -32947,7 +32947,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.108e+21,"s^-1"), n=-1.57, Ea=(84680,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(7.013e+89,"s^-1"), n=-20.38, Ea=(107150,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(7.013e+89,"cm^3/(mol*s)"), n=-20.38, Ea=(107150,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.863, T3 = (1e+10,"K"), @@ -32989,7 +32989,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.848e+21,"s^-1"), n=-1.56, Ea=(83130,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.118e+71,"s^-1"), n=-14.53, Ea=(100430,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.118e+71,"cm^3/(mol*s)"), n=-14.53, Ea=(100430,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.843, T3 = (9.49e+09,"K"), @@ -33031,7 +33031,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.29e+37,"s^-1"), n=-5.84, Ea=(97380,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.64e+74,"s^-1"), n=-15.74, Ea=(98714,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.64e+74,"cm^3/(mol*s)"), n=-15.74, Ea=(98714,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.31, T3 = (50,"K"), @@ -33074,7 +33074,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+14,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.33e+60,"cm^3/(mol*s)"), n=-12, Ea=(5967.8,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.33e+60,"cm^6/(mol^2*s)"), n=-12, Ea=(5967.8,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.02, T3 = (1096.6,"K"), @@ -33116,7 +33116,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.5e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.27e+58,"cm^3/(mol*s)"), n=-11.94, Ea=(9769.8,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.27e+58,"cm^6/(mol^2*s)"), n=-11.94, Ea=(9769.8,"cal/mol"), T0=1), efficiencies = {"C": 2, "C#C": 3, "C(=O)=O": 2, "C=C": 3, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.175, T3 = (1340.6,"K"), @@ -33160,7 +33160,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+14,"cm^3/(mol*s)"), n=-0.32, Ea=(-262.3,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.91e+60,"cm^3/(mol*s)"), n=-12.81, Ea=(6250,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.91e+60,"cm^6/(mol^2*s)"), n=-12.81, Ea=(6250,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.104, T3 = (1606,"K"), @@ -33204,7 +33204,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+13,"s^-1"), n=0, Ea=(60000,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.4e+59,"s^-1"), n=-11.8, Ea=(71400,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.4e+59,"cm^3/(mol*s)"), n=-11.8, Ea=(71400,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.23991, T3 = (555.11,"K"), @@ -33249,7 +33249,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+12,"s^-1"), n=0, Ea=(59700,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.63e+61,"s^-1"), n=-12.79, Ea=(71100,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.63e+61,"cm^3/(mol*s)"), n=-12.79, Ea=(71100,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.179405, T3 = (357.541,"K"), @@ -33293,7 +33293,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+12,"s^-1"), n=0, Ea=(60500,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.55e+57,"s^-1"), n=-11.57, Ea=(71700,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.55e+57,"cm^3/(mol*s)"), n=-11.57, Ea=(71700,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.780745, T3 = (6.49013e+09,"K"), @@ -33337,7 +33337,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.17e+24,"s^-1"), n=-2.401, Ea=(92600,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.71e+47,"s^-1"), n=-8.43, Ea=(98490,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.71e+47,"cm^3/(mol*s)"), n=-8.43, Ea=(98490,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 6.8932e-15, T3 = (4734.1,"K"), @@ -33381,7 +33381,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.18e+16,"s^-1"), n=0, Ea=(97000,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.27e+63,"s^-1"), n=-12.32, Ea=(109180,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.27e+63,"cm^3/(mol*s)"), n=-12.32, Ea=(109180,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.89375, T3 = (7.4991e+09,"K"), diff --git a/input/kinetics/libraries/Dooley/methylformate_2.py b/input/kinetics/libraries/Dooley/methylformate_2.py index 9f8f6629ae..777eb10789 100644 --- a/input/kinetics/libraries/Dooley/methylformate_2.py +++ b/input/kinetics/libraries/Dooley/methylformate_2.py @@ -2873,7 +2873,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+13,"s^-1"), n=0, Ea=(60000,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.4e+59,"s^-1"), n=-11.8, Ea=(71400,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.4e+59,"cm^3/(mol*s)"), n=-11.8, Ea=(71400,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.239, T3 = (555.1,"K"), @@ -2925,7 +2925,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+12,"s^-1"), n=0, Ea=(59700,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.63e+61,"s^-1"), n=-12.79, Ea=(71100,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.63e+61,"cm^3/(mol*s)"), n=-12.79, Ea=(71100,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.179, T3 = (357.5,"K"), @@ -2969,7 +2969,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+12,"s^-1"), n=0, Ea=(60500,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.55e+57,"s^-1"), n=-11.57, Ea=(71700,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.55e+57,"cm^3/(mol*s)"), n=-11.57, Ea=(71700,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.781, T3 = (6.49e+09,"K"), @@ -3013,7 +3013,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.17e+24,"s^-1"), n=-2.4, Ea=(92600,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.71e+47,"s^-1"), n=-8.43, Ea=(98490,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.71e+47,"cm^3/(mol*s)"), n=-8.43, Ea=(98490,"cal/mol"), T0=1), efficiencies = {}, alpha = 6.89e-15, T3 = (4730,"K"), @@ -3057,7 +3057,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.18e+16,"s^-1"), n=0, Ea=(97400,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.27e+63,"s^-1"), n=-12.3, Ea=(109180,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.27e+63,"cm^3/(mol*s)"), n=-12.3, Ea=(109180,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.894, T3 = (7.49e+09,"K"), diff --git a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py index 203868fdee..373f0b6f2e 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py +++ b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py @@ -73386,7 +73386,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.577e+19,"cm^3/(mol*s)"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -73425,7 +73425,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.165e+15,"cm^6/(mol^2*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -73463,7 +73463,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.714e+18,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75}, ), reference = None, @@ -73501,7 +73501,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.8e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38}, ), reference = None, @@ -73539,7 +73539,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.475e+12,"cm^3/(mol*s)"), n=0.6, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(9.042e+19,"cm^3/(mol*s)"), n=-1.5, Ea=(492.2,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(9.042e+19,"cm^6/(mol^2*s)"), n=-1.5, Ea=(492.2,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 16, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.5, T3 = (1e-30,"K"), @@ -73593,7 +73593,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.951e+14,"s^-1"), n=0, Ea=(48430,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.202e+17,"s^-1"), n=0, Ea=(45500,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.202e+17,"cm^3/(mol*s)"), n=0, Ea=(45500,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.64, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.64}, alpha = 0.5, T3 = (1e-30,"K"), @@ -73635,7 +73635,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.8e+10,"cm^3/(mol*s)"), n=0, Ea=(2384,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.55e+24,"cm^3/(mol*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.55e+24,"cm^6/(mol^2*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.87, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73672,7 +73672,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.7485e+11,"cm^3/(mol*s)"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73753,7 +73753,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.3e+39,"cm^3/(mol*s)"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73790,7 +73790,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.1e+45,"cm^3/(mol*s)"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73826,7 +73826,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.277e+15,"cm^3/(mol*s)"), n=-0.69, Ea=(174.86,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(8.054e+31,"cm^3/(mol*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(8.054e+31,"cm^6/(mol^2*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2}, alpha = 0, T3 = (570,"K"), @@ -73872,7 +73872,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.27e+16,"cm^3/(mol*s)"), n=-0.63, Ea=(383,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.477e+33,"cm^3/(mol*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.477e+33,"cm^6/(mol^2*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.783, T3 = (74,"K"), @@ -73914,7 +73914,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.006e+08,"cm^3/(mol*s)"), n=1.63, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.816e+31,"cm^3/(mol*s)"), n=-4.89, Ea=(3432,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.816e+31,"cm^6/(mol^2*s)"), n=-4.89, Ea=(3432,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.045, T3 = (880.1,"K"), @@ -74033,7 +74033,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.79e+18,"cm^3/(mol*s)"), n=-1.43, Ea=(1330,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4e+36,"cm^3/(mol*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4e+36,"cm^6/(mol^2*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.412, T3 = (195,"K"), @@ -74076,7 +74076,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.055e+12,"cm^3/(mol*s)"), n=0.5, Ea=(86,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.36e+31,"cm^3/(mol*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.36e+31,"cm^6/(mol^2*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6, T3 = (100,"K"), @@ -74117,7 +74117,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.43e+12,"cm^3/(mol*s)"), n=0.515, Ea=(50,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.66e+41,"cm^3/(mol*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.66e+41,"cm^6/(mol^2*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7, T3 = (100,"K"), @@ -74157,7 +74157,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.82e+17,"cm^3/(mol*s)"), n=-1.16, Ea=(1145,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.88e+38,"cm^3/(mol*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.88e+38,"cm^6/(mol^2*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6027, T3 = (208,"K"), @@ -74196,7 +74196,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.5e+16,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.2e+27,"cm^3/(mol*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.2e+27,"cm^6/(mol^2*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.68, T3 = (78,"K"), @@ -74238,7 +74238,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11,"cm^3/(mol*s)"), n=0.5, Ea=(4510,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.69e+33,"cm^3/(mol*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.69e+33,"cm^6/(mol^2*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.5907, T3 = (275,"K"), @@ -74271,7 +74271,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9e+12,"cm^3/(mol*s)"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0}, ), reference = None, @@ -74308,7 +74308,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.21e+17,"cm^3/(mol*s)"), n=-0.99, Ea=(1580,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.99e+41,"cm^3/(mol*s)"), n=-7.08, Ea=(6685,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.99e+41,"cm^6/(mol^2*s)"), n=-7.08, Ea=(6685,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.842, T3 = (125,"K"), @@ -74360,7 +74360,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11,"cm^3/(mol*s)"), n=0.454, Ea=(1820,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(9e+41,"cm^3/(mol*s)"), n=-7.62, Ea=(6970,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(9e+41,"cm^6/(mol^2*s)"), n=-7.62, Ea=(6970,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.9753, T3 = (210,"K"), @@ -74403,7 +74403,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3e+12,"s^-1"), n=0, Ea=(16720,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.2e+15,"s^-1"), n=0, Ea=(12518,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.2e+15,"cm^3/(mol*s)"), n=0, Ea=(12518,"cal/mol"), T0=1), efficiencies = {}, ), reference = None, @@ -74526,7 +74526,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.36e+14,"cm^3/(mol*s)"), n=0.17, Ea=(660,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.4e+30,"cm^3/(mol*s)"), n=-3.86, Ea=(3320,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.4e+30,"cm^6/(mol^2*s)"), n=-3.86, Ea=(3320,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.782, T3 = (207.5,"K"), @@ -74569,7 +74569,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8e+12,"s^-1"), n=0.44, Ea=(88770,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.58e+51,"s^-1"), n=-9.3, Ea=(97800,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.58e+51,"cm^3/(mol*s)"), n=-9.3, Ea=(97800,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.735, T3 = (180,"K"), @@ -74611,7 +74611,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.6e+12,"cm^3/(mol*s)"), n=0, Ea=(2400,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.8e+40,"cm^3/(mol*s)"), n=-7.27, Ea=(7220,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.8e+40,"cm^6/(mol^2*s)"), n=-7.27, Ea=(7220,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.751, T3 = (98.5,"K"), @@ -74653,7 +74653,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+17,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.75e+33,"cm^3/(mol*s)"), n=-4.8, Ea=(1900,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.75e+33,"cm^6/(mol^2*s)"), n=-4.8, Ea=(1900,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.646, T3 = (132,"K"), @@ -74696,7 +74696,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.71e+23,"s^-1"), n=-1.68, Ea=(94400,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.11e+85,"s^-1"), n=-18.84, Ea=(113100,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.11e+85,"cm^3/(mol*s)"), n=-18.84, Ea=(113100,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2, "[H][H]": 2}, alpha = 0.5, T3 = (550,"K"), @@ -74740,7 +74740,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.4e+23,"s^-1"), n=-1.62, Ea=(99540,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.11e+85,"s^-1"), n=-18.8, Ea=(118770,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.11e+85,"cm^3/(mol*s)"), n=-18.8, Ea=(118770,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2, "[H][H]": 2}, alpha = 0.5, T3 = (650,"K"), @@ -74784,7 +74784,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.79e+13,"s^-1"), n=0.09, Ea=(66140,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.57e+83,"s^-1"), n=-18.85, Ea=(86453,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.57e+83,"cm^3/(mol*s)"), n=-18.85, Ea=(86453,"cal/mol"), T0=1), efficiencies = {"O": 5}, alpha = 0.7, T3 = (350,"K"), @@ -74830,7 +74830,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.24e+11,"s^-1"), n=0.1, Ea=(91010,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.46e+87,"s^-1"), n=-19.42, Ea=(115580,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.46e+87,"cm^3/(mol*s)"), n=-19.42, Ea=(115580,"cal/mol"), T0=1), efficiencies = {"O": 5}, alpha = 0.9, T3 = (900,"K"), @@ -74876,7 +74876,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.108e+21,"s^-1"), n=-1.57, Ea=(84680,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(7.013e+89,"s^-1"), n=-20.38, Ea=(107150,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(7.013e+89,"cm^3/(mol*s)"), n=-20.38, Ea=(107150,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.863, T3 = (1e+10,"K"), @@ -74918,7 +74918,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.848e+21,"s^-1"), n=-1.56, Ea=(83130,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.118e+71,"s^-1"), n=-14.53, Ea=(100430,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.118e+71,"cm^3/(mol*s)"), n=-14.53, Ea=(100430,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.843, T3 = (9.49e+09,"K"), @@ -74963,7 +74963,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.29e+37,"s^-1"), n=-5.84, Ea=(97380,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.64e+74,"s^-1"), n=-15.74, Ea=(98714,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.64e+74,"cm^3/(mol*s)"), n=-15.74, Ea=(98714,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.31, T3 = (50,"K"), @@ -75008,7 +75008,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+14,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.33e+60,"cm^3/(mol*s)"), n=-12, Ea=(5967.8,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.33e+60,"cm^6/(mol^2*s)"), n=-12, Ea=(5967.8,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.02, T3 = (1096.6,"K"), @@ -75050,7 +75050,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.5e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.27e+58,"cm^3/(mol*s)"), n=-11.94, Ea=(9769.8,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.27e+58,"cm^6/(mol^2*s)"), n=-11.94, Ea=(9769.8,"cal/mol"), T0=1), efficiencies = {"C": 2, "C#C": 3, "C(=O)=O": 2, "C=C": 3, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.175, T3 = (1340.6,"K"), @@ -76220,7 +76220,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+12,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.6e+57,"cm^3/(mol*s)"), n=-11.94, Ea=(9770,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.6e+57,"cm^6/(mol^2*s)"), n=-11.94, Ea=(9770,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.175, T3 = (1340.6,"K"), @@ -76264,7 +76264,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.72e+15,"s^-1"), n=0, Ea=(75610,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.72e+18,"s^-1"), n=0, Ea=(49576,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.72e+18,"cm^3/(mol*s)"), n=0, Ea=(49576,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.72, T3 = (1500,"K"), @@ -76310,7 +76310,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.28e+14,"s^-1"), n=0, Ea=(69900,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.34e+17,"s^-1"), n=0, Ea=(42959,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.34e+17,"cm^3/(mol*s)"), n=0, Ea=(42959,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.72, T3 = (1500,"K"), @@ -76456,7 +76456,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(350000,"cm^3/(mol*s)"), n=2.055, Ea=(-2400,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.4e+60,"cm^3/(mol*s)"), n=-12.599, Ea=(7417,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.4e+60,"cm^6/(mol^2*s)"), n=-12.599, Ea=(7417,"cal/mol"), T0=1), efficiencies = {"C": 2, "C#C": 3, "C(=O)=O": 2, "C=C": 3, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.98, T3 = (56,"K"), @@ -76500,7 +76500,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.83e+16,"s^-1"), n=0, Ea=(79900,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.41e+19,"s^-1"), n=0, Ea=(52576,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.41e+19,"cm^3/(mol*s)"), n=0, Ea=(52576,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.25, T3 = (750,"K"), @@ -76546,7 +76546,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+13,"s^-1"), n=0, Ea=(60000,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.4e+59,"s^-1"), n=-11.8, Ea=(71400,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.4e+59,"cm^3/(mol*s)"), n=-11.8, Ea=(71400,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.23991, T3 = (555.11,"K"), @@ -76590,7 +76590,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+12,"s^-1"), n=0, Ea=(59700,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.63e+61,"s^-1"), n=-12.79, Ea=(71100,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.63e+61,"cm^3/(mol*s)"), n=-12.79, Ea=(71100,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.179405, T3 = (357.541,"K"), @@ -76634,7 +76634,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+12,"s^-1"), n=0, Ea=(60500,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.55e+57,"s^-1"), n=-11.57, Ea=(71700,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.55e+57,"cm^3/(mol*s)"), n=-11.57, Ea=(71700,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.780745, T3 = (6.49013e+09,"K"), @@ -76678,7 +76678,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.17e+24,"s^-1"), n=-2.401, Ea=(92600,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.71e+47,"s^-1"), n=-8.43, Ea=(98490,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.71e+47,"cm^3/(mol*s)"), n=-8.43, Ea=(98490,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 6.8932e-15, T3 = (4734.1,"K"), @@ -76722,7 +76722,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.18e+16,"s^-1"), n=0, Ea=(97000,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.27e+63,"s^-1"), n=-12.32, Ea=(109180,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.27e+63,"cm^3/(mol*s)"), n=-12.32, Ea=(109180,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.89375, T3 = (7.4991e+09,"K"), @@ -76766,7 +76766,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+14,"cm^3/(mol*s)"), n=-0.32, Ea=(-262.3,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.91e+60,"cm^3/(mol*s)"), n=-12.81, Ea=(6250,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.91e+60,"cm^6/(mol^2*s)"), n=-12.81, Ea=(6250,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.104, T3 = (1606,"K"), diff --git a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py index d3e98afec7..c1ae3267ee 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py +++ b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py @@ -73386,7 +73386,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.577e+19,"cm^3/(mol*s)"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -73425,7 +73425,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.165e+15,"cm^6/(mol^2*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -73463,7 +73463,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.714e+18,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75}, ), reference = None, @@ -73501,7 +73501,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.8e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38}, ), reference = None, @@ -73539,7 +73539,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.475e+12,"cm^3/(mol*s)"), n=0.6, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6.366e+20,"cm^3/(mol*s)"), n=-1.72, Ea=(524.8,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6.366e+20,"cm^6/(mol^2*s)"), n=-1.72, Ea=(524.8,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 11, "[C]=O": 1.9, "[H][H]": 2, "[O][O]": 0.78}, alpha = 0.8, T3 = (1e-30,"K"), @@ -73584,7 +73584,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.951e+14,"s^-1"), n=0, Ea=(48430,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.202e+17,"s^-1"), n=0, Ea=(45500,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.202e+17,"cm^3/(mol*s)"), n=0, Ea=(45500,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.64, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.64}, alpha = 0.5, T3 = (1e-30,"K"), @@ -73634,7 +73634,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.8e+10,"cm^3/(mol*s)"), n=0, Ea=(2384,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.55e+24,"cm^3/(mol*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.55e+24,"cm^6/(mol^2*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.87, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73671,7 +73671,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.7485e+11,"cm^3/(mol*s)"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73752,7 +73752,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.3e+39,"cm^3/(mol*s)"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73789,7 +73789,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.1e+45,"cm^3/(mol*s)"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5}, ), reference = None, @@ -73825,7 +73825,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.277e+15,"cm^3/(mol*s)"), n=-0.69, Ea=(174.86,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(8.054e+31,"cm^3/(mol*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(8.054e+31,"cm^6/(mol^2*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2}, alpha = 0, T3 = (570,"K"), @@ -73871,7 +73871,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.27e+16,"cm^3/(mol*s)"), n=-0.63, Ea=(383,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.477e+33,"cm^3/(mol*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.477e+33,"cm^6/(mol^2*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.783, T3 = (74,"K"), @@ -73913,7 +73913,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.006e+08,"cm^3/(mol*s)"), n=1.63, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.816e+31,"cm^3/(mol*s)"), n=-4.89, Ea=(3432,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.816e+31,"cm^6/(mol^2*s)"), n=-4.89, Ea=(3432,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.045, T3 = (880.1,"K"), @@ -74032,7 +74032,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.79e+18,"cm^3/(mol*s)"), n=-1.43, Ea=(1330,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4e+36,"cm^3/(mol*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4e+36,"cm^6/(mol^2*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.412, T3 = (195,"K"), @@ -74075,7 +74075,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.055e+12,"cm^3/(mol*s)"), n=0.5, Ea=(86,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.36e+31,"cm^3/(mol*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.36e+31,"cm^6/(mol^2*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6, T3 = (100,"K"), @@ -74116,7 +74116,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.43e+12,"cm^3/(mol*s)"), n=0.515, Ea=(50,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.66e+41,"cm^3/(mol*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.66e+41,"cm^6/(mol^2*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7, T3 = (100,"K"), @@ -74156,7 +74156,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.82e+17,"cm^3/(mol*s)"), n=-1.16, Ea=(1145,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.88e+38,"cm^3/(mol*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.88e+38,"cm^6/(mol^2*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6027, T3 = (208,"K"), @@ -74195,7 +74195,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.5e+16,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.2e+27,"cm^3/(mol*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.2e+27,"cm^6/(mol^2*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.68, T3 = (78,"K"), @@ -74237,7 +74237,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11,"cm^3/(mol*s)"), n=0.5, Ea=(4510,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.69e+33,"cm^3/(mol*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.69e+33,"cm^6/(mol^2*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.5907, T3 = (275,"K"), @@ -74270,7 +74270,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9e+12,"cm^3/(mol*s)"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0}, ), reference = None, @@ -74307,7 +74307,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.21e+17,"cm^3/(mol*s)"), n=-0.99, Ea=(1580,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.99e+41,"cm^3/(mol*s)"), n=-7.08, Ea=(6685,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.99e+41,"cm^6/(mol^2*s)"), n=-7.08, Ea=(6685,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.842, T3 = (125,"K"), @@ -74359,7 +74359,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11,"cm^3/(mol*s)"), n=0.454, Ea=(1820,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(9e+41,"cm^3/(mol*s)"), n=-7.62, Ea=(6970,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(9e+41,"cm^6/(mol^2*s)"), n=-7.62, Ea=(6970,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.9753, T3 = (210,"K"), @@ -74402,7 +74402,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3e+12,"s^-1"), n=0, Ea=(16720,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.2e+15,"s^-1"), n=0, Ea=(12518,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.2e+15,"cm^3/(mol*s)"), n=0, Ea=(12518,"cal/mol"), T0=1), efficiencies = {}, ), reference = None, @@ -74525,7 +74525,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.36e+14,"cm^3/(mol*s)"), n=0.17, Ea=(660,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.4e+30,"cm^3/(mol*s)"), n=-3.86, Ea=(3320,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.4e+30,"cm^6/(mol^2*s)"), n=-3.86, Ea=(3320,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.782, T3 = (207.5,"K"), @@ -74568,7 +74568,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8e+12,"s^-1"), n=0.44, Ea=(88770,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.58e+51,"s^-1"), n=-9.3, Ea=(97800,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.58e+51,"cm^3/(mol*s)"), n=-9.3, Ea=(97800,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.735, T3 = (180,"K"), @@ -74610,7 +74610,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.6e+12,"cm^3/(mol*s)"), n=0, Ea=(2400,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.8e+40,"cm^3/(mol*s)"), n=-7.27, Ea=(7220,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.8e+40,"cm^6/(mol^2*s)"), n=-7.27, Ea=(7220,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.751, T3 = (98.5,"K"), @@ -74652,7 +74652,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+17,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.75e+33,"cm^3/(mol*s)"), n=-4.8, Ea=(1900,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.75e+33,"cm^6/(mol^2*s)"), n=-4.8, Ea=(1900,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.646, T3 = (132,"K"), @@ -74695,7 +74695,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.71e+23,"s^-1"), n=-1.68, Ea=(94400,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.11e+85,"s^-1"), n=-18.84, Ea=(113100,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.11e+85,"cm^3/(mol*s)"), n=-18.84, Ea=(113100,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2, "[H][H]": 2}, alpha = 0.5, T3 = (550,"K"), @@ -74739,7 +74739,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.4e+23,"s^-1"), n=-1.62, Ea=(99540,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.11e+85,"s^-1"), n=-18.8, Ea=(118770,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.11e+85,"cm^3/(mol*s)"), n=-18.8, Ea=(118770,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2, "[H][H]": 2}, alpha = 0.5, T3 = (650,"K"), @@ -74783,7 +74783,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.79e+13,"s^-1"), n=0.09, Ea=(66140,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.57e+83,"s^-1"), n=-18.85, Ea=(86453,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.57e+83,"cm^3/(mol*s)"), n=-18.85, Ea=(86453,"cal/mol"), T0=1), efficiencies = {"O": 5}, alpha = 0.7, T3 = (350,"K"), @@ -74829,7 +74829,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.24e+11,"s^-1"), n=0.1, Ea=(91010,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.46e+87,"s^-1"), n=-19.42, Ea=(115580,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.46e+87,"cm^3/(mol*s)"), n=-19.42, Ea=(115580,"cal/mol"), T0=1), efficiencies = {"O": 5}, alpha = 0.9, T3 = (900,"K"), @@ -74875,7 +74875,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.108e+21,"s^-1"), n=-1.57, Ea=(84680,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(7.013e+89,"s^-1"), n=-20.38, Ea=(107150,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(7.013e+89,"cm^3/(mol*s)"), n=-20.38, Ea=(107150,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.863, T3 = (1e+10,"K"), @@ -74917,7 +74917,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.848e+21,"s^-1"), n=-1.56, Ea=(83130,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.118e+71,"s^-1"), n=-14.53, Ea=(100430,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.118e+71,"cm^3/(mol*s)"), n=-14.53, Ea=(100430,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.843, T3 = (9.49e+09,"K"), @@ -74962,7 +74962,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.29e+37,"s^-1"), n=-5.84, Ea=(97380,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.64e+74,"s^-1"), n=-15.74, Ea=(98714,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.64e+74,"cm^3/(mol*s)"), n=-15.74, Ea=(98714,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2, "[He]": 0.7}, alpha = 0.31, T3 = (50,"K"), @@ -75007,7 +75007,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+14,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.33e+60,"cm^3/(mol*s)"), n=-12, Ea=(5967.8,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.33e+60,"cm^6/(mol^2*s)"), n=-12, Ea=(5967.8,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.02, T3 = (1096.6,"K"), @@ -75049,7 +75049,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.5e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.27e+58,"cm^3/(mol*s)"), n=-11.94, Ea=(9769.8,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.27e+58,"cm^6/(mol^2*s)"), n=-11.94, Ea=(9769.8,"cal/mol"), T0=1), efficiencies = {"C": 2, "C#C": 3, "C(=O)=O": 2, "C=C": 3, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.175, T3 = (1340.6,"K"), @@ -76219,7 +76219,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+12,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.6e+57,"cm^3/(mol*s)"), n=-11.94, Ea=(9770,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.6e+57,"cm^6/(mol^2*s)"), n=-11.94, Ea=(9770,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.175, T3 = (1340.6,"K"), @@ -76263,7 +76263,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.72e+15,"s^-1"), n=0, Ea=(75610,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.72e+18,"s^-1"), n=0, Ea=(49576,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.72e+18,"cm^3/(mol*s)"), n=0, Ea=(49576,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.72, T3 = (1500,"K"), @@ -76309,7 +76309,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.28e+14,"s^-1"), n=0, Ea=(69900,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.34e+17,"s^-1"), n=0, Ea=(42959,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.34e+17,"cm^3/(mol*s)"), n=0, Ea=(42959,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.72, T3 = (1500,"K"), @@ -76455,7 +76455,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(350000,"cm^3/(mol*s)"), n=2.055, Ea=(-2400,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.4e+60,"cm^3/(mol*s)"), n=-12.599, Ea=(7417,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.4e+60,"cm^6/(mol^2*s)"), n=-12.599, Ea=(7417,"cal/mol"), T0=1), efficiencies = {"C": 2, "C#C": 3, "C(=O)=O": 2, "C=C": 3, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.98, T3 = (56,"K"), @@ -76499,7 +76499,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.83e+16,"s^-1"), n=0, Ea=(79900,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.41e+19,"s^-1"), n=0, Ea=(52576,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.41e+19,"cm^3/(mol*s)"), n=0, Ea=(52576,"cal/mol"), T0=1), efficiencies = {}, alpha = 0.25, T3 = (750,"K"), @@ -76545,7 +76545,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+13,"s^-1"), n=0, Ea=(60000,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.4e+59,"s^-1"), n=-11.8, Ea=(71400,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.4e+59,"cm^3/(mol*s)"), n=-11.8, Ea=(71400,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.23991, T3 = (555.11,"K"), @@ -76589,7 +76589,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+12,"s^-1"), n=0, Ea=(59700,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.63e+61,"s^-1"), n=-12.79, Ea=(71100,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.63e+61,"cm^3/(mol*s)"), n=-12.79, Ea=(71100,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.179405, T3 = (357.541,"K"), @@ -76633,7 +76633,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+12,"s^-1"), n=0, Ea=(60500,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.55e+57,"s^-1"), n=-11.57, Ea=(71700,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.55e+57,"cm^3/(mol*s)"), n=-11.57, Ea=(71700,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.780745, T3 = (6.49013e+09,"K"), @@ -76677,7 +76677,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.17e+24,"s^-1"), n=-2.401, Ea=(92600,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.71e+47,"s^-1"), n=-8.43, Ea=(98490,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.71e+47,"cm^3/(mol*s)"), n=-8.43, Ea=(98490,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 6.8932e-15, T3 = (4734.1,"K"), @@ -76721,7 +76721,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.18e+16,"s^-1"), n=0, Ea=(97000,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.27e+63,"s^-1"), n=-12.32, Ea=(109180,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.27e+63,"cm^3/(mol*s)"), n=-12.32, Ea=(109180,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 5.4, "O": 6, "[C]=O": 2.7, "[H][H]": 3, "[He]": 1.2, "[O][O]": 1.1}, alpha = 0.89375, T3 = (7.4991e+09,"K"), @@ -76765,7 +76765,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+14,"cm^3/(mol*s)"), n=-0.32, Ea=(-262.3,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.91e+60,"cm^3/(mol*s)"), n=-12.81, Ea=(6250,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.91e+60,"cm^6/(mol^2*s)"), n=-12.81, Ea=(6250,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.104, T3 = (1606,"K"), diff --git a/input/kinetics/libraries/GRI-HCO.py b/input/kinetics/libraries/GRI-HCO.py index 7f7e585227..5ba5bcaa56 100644 --- a/input/kinetics/libraries/GRI-HCO.py +++ b/input/kinetics/libraries/GRI-HCO.py @@ -78,7 +78,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.87e+17,"s^-1"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.87e+17,"cm^3/(mol*s)"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 0, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, diff --git a/input/kinetics/libraries/GRI-Mech3.0.py b/input/kinetics/libraries/GRI-Mech3.0.py index 6a51f73012..2437103420 100644 --- a/input/kinetics/libraries/GRI-Mech3.0.py +++ b/input/kinetics/libraries/GRI-Mech3.0.py @@ -7478,7 +7478,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.2e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.2e+17,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "C(=O)=O": 3.6, "CC": 3, "O": 15.4, "[Ar]": 0.83, "[C]=O": 1.75, "[H][H]": 2.4}, ), reference = None, @@ -7512,7 +7512,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(5e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5e+17,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, @@ -7548,7 +7548,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.8e+18,"cm^3/(mol*s)"), n=-0.86, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.8e+18,"cm^6/(mol^2*s)"), n=-0.86, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 1.5, "CC": 1.5, "N#N": 0, "O": 0, "[Ar]": 0, "[C]=O": 0.75, "[O][O]": 0}, ), reference = None, @@ -7583,7 +7583,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1e+18,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "C(=O)=O": 0, "CC": 3, "O": 0, "[Ar]": 0.63, "[H][H]": 0}, ), reference = None, @@ -7617,7 +7617,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.2e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.2e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "CC": 3, "O": 3.65, "[Ar]": 0.38, "[H][H]": 0.73}, ), reference = None, @@ -7653,7 +7653,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.87e+17,"s^-1"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.87e+17,"cm^3/(mol*s)"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 0, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, @@ -7691,7 +7691,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.8e+10,"cm^3/(mol*s)"), n=0, Ea=(2385,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6.02e+14,"cm^3/(mol*s)"), n=0, Ea=(3000,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6.02e+14,"cm^6/(mol^2*s)"), n=0, Ea=(3000,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 3.5, "CC": 3, "O": 6, "[Ar]": 0.5, "[C]=O": 1.5, "[H][H]": 2, "[O][O]": 6}, ), reference = None, @@ -7725,7 +7725,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6e+14,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.04e+26,"cm^3/(mol*s)"), n=-2.76, Ea=(1600,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.04e+26,"cm^6/(mol^2*s)"), n=-2.76, Ea=(1600,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.562, T3 = (91,"K"), @@ -7763,7 +7763,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.39e+16,"cm^3/(mol*s)"), n=-0.534, Ea=(536,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.62e+33,"cm^3/(mol*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.62e+33,"cm^6/(mol^2*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.783, T3 = (74,"K"), @@ -7804,7 +7804,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.09e+12,"cm^3/(mol*s)"), n=0.48, Ea=(-260,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.47e+24,"cm^3/(mol*s)"), n=-2.57, Ea=(425,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.47e+24,"cm^6/(mol^2*s)"), n=-2.57, Ea=(425,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7824, T3 = (271,"K"), @@ -7845,7 +7845,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.4e+11,"cm^3/(mol*s)"), n=0.454, Ea=(3600,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.27e+32,"cm^3/(mol*s)"), n=-4.82, Ea=(6530,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.27e+32,"cm^6/(mol^2*s)"), n=-4.82, Ea=(6530,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7187, T3 = (103,"K"), @@ -7886,7 +7886,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.4e+11,"cm^3/(mol*s)"), n=0.454, Ea=(2600,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.2e+30,"cm^3/(mol*s)"), n=-4.8, Ea=(5560,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.2e+30,"cm^6/(mol^2*s)"), n=-4.8, Ea=(5560,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.758, T3 = (94,"K"), @@ -7927,7 +7927,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.055e+12,"cm^3/(mol*s)"), n=0.5, Ea=(86,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.36e+31,"cm^3/(mol*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.36e+31,"cm^6/(mol^2*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6, T3 = (100,"K"), @@ -7968,7 +7968,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.43e+12,"cm^3/(mol*s)"), n=0.515, Ea=(50,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.66e+41,"cm^3/(mol*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.66e+41,"cm^6/(mol^2*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7, T3 = (100,"K"), @@ -8009,7 +8009,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.75e+33,"cm^3/(mol*s)"), n=-4.8, Ea=(1900,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.75e+33,"cm^6/(mol^2*s)"), n=-4.8, Ea=(1900,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6464, T3 = (132,"K"), @@ -8050,7 +8050,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.6e+12,"cm^3/(mol*s)"), n=0, Ea=(2400,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.8e+40,"cm^3/(mol*s)"), n=-7.27, Ea=(7220,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.8e+40,"cm^6/(mol^2*s)"), n=-7.27, Ea=(7220,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7507, T3 = (98.5,"K"), @@ -8091,7 +8091,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.08e+12,"cm^3/(mol*s)"), n=0.27, Ea=(280,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.4e+30,"cm^3/(mol*s)"), n=-3.86, Ea=(3320,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.4e+30,"cm^6/(mol^2*s)"), n=-3.86, Ea=(3320,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.782, T3 = (207.5,"K"), @@ -8132,7 +8132,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.4e+11,"cm^3/(mol*s)"), n=0.454, Ea=(1820,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6e+41,"cm^3/(mol*s)"), n=-7.62, Ea=(6970,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6e+41,"cm^6/(mol^2*s)"), n=-7.62, Ea=(6970,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.9753, T3 = (210,"K"), @@ -8173,7 +8173,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.21e+17,"cm^3/(mol*s)"), n=-0.99, Ea=(1580,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.99e+41,"cm^3/(mol*s)"), n=-7.08, Ea=(6685,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.99e+41,"cm^6/(mol^2*s)"), n=-7.08, Ea=(6685,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.8422, T3 = (125,"K"), @@ -8215,7 +8215,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.3e+07,"cm^3/(mol*s)"), n=1.5, Ea=(79600,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.07e+27,"cm^3/(mol*s)"), n=-3.42, Ea=(84350,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.07e+27,"cm^6/(mol^2*s)"), n=-3.42, Ea=(84350,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.932, T3 = (197,"K"), @@ -8255,7 +8255,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.4e+13,"cm^3/(mol*s)"), n=-0.37, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.3e+18,"cm^3/(mol*s)"), n=-0.9, Ea=(-1700,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.3e+18,"cm^6/(mol^2*s)"), n=-0.9, Ea=(-1700,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7346, T3 = (94,"K"), @@ -8295,7 +8295,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.79e+18,"cm^3/(mol*s)"), n=-1.43, Ea=(1330,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4e+36,"cm^3/(mol*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4e+36,"cm^6/(mol^2*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.412, T3 = (195,"K"), @@ -8337,7 +8337,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.69e+28,"cm^3/(mol*s)"), n=-3.74, Ea=(1936,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.69e+28,"cm^6/(mol^2*s)"), n=-3.74, Ea=(1936,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.5757, T3 = (237,"K"), @@ -8379,7 +8379,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11,"cm^3/(mol*s)"), n=0.5, Ea=(4510,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.69e+33,"cm^3/(mol*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.69e+33,"cm^6/(mol^2*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.5907, T3 = (275,"K"), @@ -8419,7 +8419,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.82e+17,"cm^3/(mol*s)"), n=-1.16, Ea=(1145,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.88e+38,"cm^3/(mol*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.88e+38,"cm^6/(mol^2*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.6027, T3 = (208,"K"), @@ -8459,7 +8459,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.77e+16,"cm^3/(mol*s)"), n=-1.18, Ea=(654,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.4e+41,"cm^3/(mol*s)"), n=-7.03, Ea=(2762,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.4e+41,"cm^6/(mol^2*s)"), n=-7.03, Ea=(2762,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.619, T3 = (73.2,"K"), @@ -8501,7 +8501,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8e+12,"s^-1"), n=0.44, Ea=(86770,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.58e+51,"s^-1"), n=-9.3, Ea=(97800,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.58e+51,"cm^3/(mol*s)"), n=-9.3, Ea=(97800,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7345, T3 = (180,"K"), @@ -8541,7 +8541,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.97e+12,"cm^3/(mol*s)"), n=0.43, Ea=(-370,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.82e+25,"cm^3/(mol*s)"), n=-2.8, Ea=(590,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.82e+25,"cm^6/(mol^2*s)"), n=-2.8, Ea=(590,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.578, T3 = (122,"K"), @@ -8583,7 +8583,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.865e+11,"cm^3/(mol*s)"), n=0.422, Ea=(-1755,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.012e+42,"cm^3/(mol*s)"), n=-7.63, Ea=(3854,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.012e+42,"cm^6/(mol^2*s)"), n=-7.63, Ea=(3854,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.465, T3 = (201,"K"), @@ -8625,7 +8625,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(9.43e+12,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.71e+74,"cm^3/(mol*s)"), n=-16.82, Ea=(13065,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.71e+74,"cm^6/(mol^2*s)"), n=-16.82, Ea=(13065,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.1527, T3 = (291,"K"), diff --git a/input/kinetics/libraries/Glarborg/C0.py b/input/kinetics/libraries/Glarborg/C0.py index 6759b965cf..613bd86fd6 100644 --- a/input/kinetics/libraries/Glarborg/C0.py +++ b/input/kinetics/libraries/Glarborg/C0.py @@ -737,7 +737,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+12,"cm^3/(mol*s)"), n=0.6, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.5e+16,"cm^3/(mol*s)"), n=-0.41, Ea=(-1116,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.5e+16,"cm^6/(mol^2*s)"), n=-0.41, Ea=(-1116,"cal/mol"), T0=1), efficiencies = {"N#N": 0, "O": 11, "[Ar]": 0, "[H][H]": 2, "[O][O]": 0.78}, alpha = 0.5, T3 = (1e-30,"K"), @@ -776,7 +776,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4e+11,"s^-1"), n=0, Ea=(37137,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.291e+16,"s^-1"), n=0, Ea=(43638,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.291e+16,"cm^3/(mol*s)"), n=0, Ea=(43638,"cal/mol"), T0=1), efficiencies = {"O": 12, "[Ar]": 0.64, "[H][H]": 2.5}, alpha = 0.5, T3 = (1e-30,"K"), @@ -821,7 +821,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7e+17,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[H][H]": 0}, ), reference = None, @@ -855,7 +855,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.2e+16,"cm^6/(mol^2*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 5}, ), reference = None, @@ -890,7 +890,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.9e+13,"cm^6/(mol^2*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 1.5, "O": 10, "[O][O]": 1.5}, ), reference = None, @@ -924,7 +924,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.5e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 12, "[Ar]": 0.38, "[H][H]": 0.73}, ), reference = None, diff --git a/input/kinetics/libraries/Glarborg/C1.py b/input/kinetics/libraries/Glarborg/C1.py index 13e172136e..cb5097c221 100644 --- a/input/kinetics/libraries/Glarborg/C1.py +++ b/input/kinetics/libraries/Glarborg/C1.py @@ -5542,7 +5542,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(8e+15,"s^-1"), n=0, Ea=(87726,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.734e+15,"s^-1"), n=0, Ea=(73479,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.734e+15,"cm^3/(mol*s)"), n=0, Ea=(73479,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, @@ -5584,7 +5584,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3.7e+13,"s^-1"), n=0, Ea=(71969,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.661e+15,"s^-1"), n=0, Ea=(65849,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.661e+15,"cm^3/(mol*s)"), n=0, Ea=(65849,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, @@ -5621,7 +5621,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+12,"cm^3/(mol*s)"), n=0.6, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.5e+16,"cm^3/(mol*s)"), n=-0.41, Ea=(-1116,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.5e+16,"cm^6/(mol^2*s)"), n=-0.41, Ea=(-1116,"cal/mol"), T0=1), efficiencies = {"N#N": 0, "O": 11, "[Ar]": 0, "[H][H]": 2, "[O][O]": 0.78}, alpha = 0.5, T3 = (1e-30,"K"), @@ -5660,7 +5660,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4e+11,"s^-1"), n=0, Ea=(37137,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.291e+16,"s^-1"), n=0, Ea=(43638,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.291e+16,"cm^3/(mol*s)"), n=0, Ea=(43638,"cal/mol"), T0=1), efficiencies = {"O": 12, "[Ar]": 0.64, "[H][H]": 2.5}, alpha = 0.5, T3 = (1e-30,"K"), @@ -5708,7 +5708,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.8e+10,"cm^3/(mol*s)"), n=0, Ea=(2384,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.35e+24,"cm^3/(mol*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.35e+24,"cm^6/(mol^2*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[C]=O": 1.9, "[H][H]": 2.5}, alpha = 1, T3 = (1e-30,"K"), @@ -5747,7 +5747,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.1e+14,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6.467e+23,"cm^3/(mol*s)"), n=-1.8, Ea=(0,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6.467e+23,"cm^6/(mol^2*s)"), n=-1.8, Ea=(0,"cal/mol"), T0=1), efficiencies = {"C": 1.9, "CC": 4.8}, alpha = 0.6376, T3 = (1e-30,"K"), @@ -5786,7 +5786,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.8e+16,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.8e+27,"cm^3/(mol*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.8e+27,"cm^6/(mol^2*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), efficiencies = {"N#N": 1, "O": 6, "[Ar]": 0.7}, alpha = 0.68, T3 = (78,"K"), @@ -5826,7 +5826,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.6e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.269e+41,"cm^3/(mol*s)"), n=-7, Ea=(2762,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.269e+41,"cm^6/(mol^2*s)"), n=-7, Ea=(2762,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.62, T3 = (73,"K"), @@ -5866,7 +5866,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.1e+18,"s^-1"), n=-0.6148, Ea=(92540,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.6e+49,"s^-1"), n=-8.8, Ea=(101500,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.6e+49,"cm^3/(mol*s)"), n=-8.8, Ea=(101500,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7656, T3 = (1910,"K"), @@ -5907,7 +5907,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.8e+14,"s^-1"), n=-0.73, Ea=(32820,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6.01e+33,"s^-1"), n=-5.39, Ea=(36200,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6.01e+33,"cm^3/(mol*s)"), n=-5.39, Ea=(36200,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2, "[H][H]": 2}, alpha = 0.96, T3 = (67.6,"K"), @@ -5948,7 +5948,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.3e+15,"cm^3/(mol*s)"), n=-0.79, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.844e+37,"cm^3/(mol*s)"), n=-6.21, Ea=(1333,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.844e+37,"cm^6/(mol^2*s)"), n=-6.21, Ea=(1333,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.25, T3 = (210,"K"), @@ -5989,7 +5989,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.8e+13,"s^-1"), n=0, Ea=(26154,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.867e+25,"s^-1"), n=-3, Ea=(24291,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.867e+25,"cm^3/(mol*s)"), n=-3, Ea=(24291,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.5, T3 = (1000,"K"), @@ -6029,7 +6029,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.4e+12,"cm^3/(mol*s)"), n=0.515, Ea=(50,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.66e+41,"cm^3/(mol*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.66e+41,"cm^6/(mol^2*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7, T3 = (100,"K"), @@ -6068,7 +6068,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7e+17,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[H][H]": 0}, ), reference = None, @@ -6102,7 +6102,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.2e+16,"cm^6/(mol^2*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 5}, ), reference = None, @@ -6137,7 +6137,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.9e+13,"cm^6/(mol^2*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 1.5, "O": 10, "[O][O]": 1.5}, ), reference = None, @@ -6171,7 +6171,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.5e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 12, "[Ar]": 0.38, "[H][H]": 0.73}, ), reference = None, @@ -6200,7 +6200,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1e+13,"s^-1"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[Ar]": 0, "[H]": 0}, ), reference = None, diff --git a/input/kinetics/libraries/Glarborg/C2.py b/input/kinetics/libraries/Glarborg/C2.py index b44c0ec501..a58eac3dd1 100644 --- a/input/kinetics/libraries/Glarborg/C2.py +++ b/input/kinetics/libraries/Glarborg/C2.py @@ -15748,7 +15748,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(8e+15,"s^-1"), n=0, Ea=(87726,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.734e+15,"s^-1"), n=0, Ea=(73479,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.734e+15,"cm^3/(mol*s)"), n=0, Ea=(73479,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, @@ -15790,7 +15790,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3.7e+13,"s^-1"), n=0, Ea=(71969,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.661e+15,"s^-1"), n=0, Ea=(65849,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.661e+15,"cm^3/(mol*s)"), n=0, Ea=(65849,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, @@ -15827,7 +15827,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+12,"cm^3/(mol*s)"), n=0.6, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.5e+16,"cm^3/(mol*s)"), n=-0.41, Ea=(-1116,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.5e+16,"cm^6/(mol^2*s)"), n=-0.41, Ea=(-1116,"cal/mol"), T0=1), efficiencies = {"N#N": 0, "O": 11, "[Ar]": 0, "[H][H]": 2, "[O][O]": 0.78}, alpha = 0.5, T3 = (1e-30,"K"), @@ -15866,7 +15866,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4e+11,"s^-1"), n=0, Ea=(37137,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.291e+16,"s^-1"), n=0, Ea=(43638,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.291e+16,"cm^3/(mol*s)"), n=0, Ea=(43638,"cal/mol"), T0=1), efficiencies = {"O": 12, "[Ar]": 0.64, "[H][H]": 2.5}, alpha = 0.5, T3 = (1e-30,"K"), @@ -15914,7 +15914,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.8e+10,"cm^3/(mol*s)"), n=0, Ea=(2384,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.35e+24,"cm^3/(mol*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.35e+24,"cm^6/(mol^2*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[C]=O": 1.9, "[H][H]": 2.5}, alpha = 1, T3 = (1e-30,"K"), @@ -15953,7 +15953,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.1e+14,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6.467e+23,"cm^3/(mol*s)"), n=-1.8, Ea=(0,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6.467e+23,"cm^6/(mol^2*s)"), n=-1.8, Ea=(0,"cal/mol"), T0=1), efficiencies = {"C": 1.9, "CC": 4.8}, alpha = 0.6376, T3 = (1e-30,"K"), @@ -15992,7 +15992,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.8e+16,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.8e+27,"cm^3/(mol*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.8e+27,"cm^6/(mol^2*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), efficiencies = {"N#N": 1, "O": 6, "[Ar]": 0.7}, alpha = 0.68, T3 = (78,"K"), @@ -16032,7 +16032,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.1e+18,"s^-1"), n=-0.6148, Ea=(92540,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.6e+49,"s^-1"), n=-8.8, Ea=(101500,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.6e+49,"cm^3/(mol*s)"), n=-8.8, Ea=(101500,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7656, T3 = (1910,"K"), @@ -16077,7 +16077,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.8e+14,"s^-1"), n=-0.73, Ea=(32820,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6.01e+33,"s^-1"), n=-5.39, Ea=(36200,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6.01e+33,"cm^3/(mol*s)"), n=-5.39, Ea=(36200,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2, "[H][H]": 2}, alpha = 0.96, T3 = (67.6,"K"), @@ -16118,7 +16118,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.3e+15,"cm^3/(mol*s)"), n=-0.79, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.844e+37,"cm^3/(mol*s)"), n=-6.21, Ea=(1333,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.844e+37,"cm^6/(mol^2*s)"), n=-6.21, Ea=(1333,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.25, T3 = (210,"K"), @@ -16159,7 +16159,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.8e+13,"s^-1"), n=0, Ea=(26154,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.867e+25,"s^-1"), n=-3, Ea=(24291,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.867e+25,"cm^3/(mol*s)"), n=-3, Ea=(24291,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.5, T3 = (1000,"K"), @@ -16199,7 +16199,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.4e+12,"cm^3/(mol*s)"), n=0.515, Ea=(50,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.66e+41,"cm^3/(mol*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.66e+41,"cm^6/(mol^2*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7, T3 = (100,"K"), @@ -16238,7 +16238,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7e+17,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[H][H]": 0}, ), reference = None, @@ -16272,7 +16272,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.2e+16,"cm^6/(mol^2*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 5}, ), reference = None, @@ -16307,7 +16307,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.9e+13,"cm^6/(mol^2*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 1.5, "O": 10, "[O][O]": 1.5}, ), reference = None, @@ -16341,7 +16341,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.5e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 12, "[Ar]": 0.38, "[H][H]": 0.73}, ), reference = None, @@ -16370,7 +16370,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1e+13,"s^-1"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[Ar]": 0, "[H]": 0}, ), reference = None, diff --git a/input/kinetics/libraries/Glarborg/C3.py b/input/kinetics/libraries/Glarborg/C3.py index 2321118796..d558622cae 100644 --- a/input/kinetics/libraries/Glarborg/C3.py +++ b/input/kinetics/libraries/Glarborg/C3.py @@ -19935,7 +19935,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(8e+15,"s^-1"), n=0, Ea=(87726,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.734e+15,"s^-1"), n=0, Ea=(73479,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.734e+15,"cm^3/(mol*s)"), n=0, Ea=(73479,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, @@ -19977,7 +19977,7 @@ degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3.7e+13,"s^-1"), n=0, Ea=(71969,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.661e+15,"s^-1"), n=0, Ea=(65849,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.661e+15,"cm^3/(mol*s)"), n=0, Ea=(65849,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, ), reference = None, @@ -20014,7 +20014,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+12,"cm^3/(mol*s)"), n=0.6, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.5e+16,"cm^3/(mol*s)"), n=-0.41, Ea=(-1116,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.5e+16,"cm^6/(mol^2*s)"), n=-0.41, Ea=(-1116,"cal/mol"), T0=1), efficiencies = {"N#N": 0, "O": 11, "[Ar]": 0, "[H][H]": 2, "[O][O]": 0.78}, alpha = 0.5, T3 = (1e-30,"K"), @@ -20053,7 +20053,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4e+11,"s^-1"), n=0, Ea=(37137,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.291e+16,"s^-1"), n=0, Ea=(43638,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.291e+16,"cm^3/(mol*s)"), n=0, Ea=(43638,"cal/mol"), T0=1), efficiencies = {"O": 12, "[Ar]": 0.64, "[H][H]": 2.5}, alpha = 0.5, T3 = (1e-30,"K"), @@ -20101,7 +20101,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.8e+10,"cm^3/(mol*s)"), n=0, Ea=(2384,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.35e+24,"cm^3/(mol*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.35e+24,"cm^6/(mol^2*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[C]=O": 1.9, "[H][H]": 2.5}, alpha = 1, T3 = (1e-30,"K"), @@ -20140,7 +20140,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.1e+14,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6.467e+23,"cm^3/(mol*s)"), n=-1.8, Ea=(0,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6.467e+23,"cm^6/(mol^2*s)"), n=-1.8, Ea=(0,"cal/mol"), T0=1), efficiencies = {"C": 1.9, "CC": 4.8}, alpha = 0.6376, T3 = (1e-30,"K"), @@ -20179,7 +20179,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.8e+16,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.8e+27,"cm^3/(mol*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.8e+27,"cm^6/(mol^2*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1), efficiencies = {"N#N": 1, "O": 6, "[Ar]": 0.7}, alpha = 0.68, T3 = (78,"K"), @@ -20219,7 +20219,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.6e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.269e+41,"cm^3/(mol*s)"), n=-7, Ea=(2762,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.269e+41,"cm^6/(mol^2*s)"), n=-7, Ea=(2762,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.62, T3 = (73,"K"), @@ -20259,7 +20259,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.1e+18,"s^-1"), n=-0.6148, Ea=(92540,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.6e+49,"s^-1"), n=-8.8, Ea=(101500,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.6e+49,"cm^3/(mol*s)"), n=-8.8, Ea=(101500,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7656, T3 = (1910,"K"), @@ -20300,7 +20300,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.8e+14,"s^-1"), n=-0.73, Ea=(32820,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(6.01e+33,"s^-1"), n=-5.39, Ea=(36200,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(6.01e+33,"cm^3/(mol*s)"), n=-5.39, Ea=(36200,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2, "[H][H]": 2}, alpha = 0.96, T3 = (67.6,"K"), @@ -20341,7 +20341,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.3e+15,"cm^3/(mol*s)"), n=-0.79, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.844e+37,"cm^3/(mol*s)"), n=-6.21, Ea=(1333,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.844e+37,"cm^6/(mol^2*s)"), n=-6.21, Ea=(1333,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.25, T3 = (210,"K"), @@ -20382,7 +20382,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.8e+13,"s^-1"), n=0, Ea=(26154,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.867e+25,"s^-1"), n=-3, Ea=(24291,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.867e+25,"cm^3/(mol*s)"), n=-3, Ea=(24291,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.5, T3 = (1000,"K"), @@ -20422,7 +20422,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.4e+12,"cm^3/(mol*s)"), n=0.515, Ea=(50,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.66e+41,"cm^3/(mol*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.66e+41,"cm^6/(mol^2*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1), efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7, T3 = (100,"K"), @@ -20465,7 +20465,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+14,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.3e+60,"cm^3/(mol*s)"), n=-12, Ea=(5970,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.3e+60,"cm^6/(mol^2*s)"), n=-12, Ea=(5970,"cal/mol"), T0=1), efficiencies = {"C": 2, "C#C": 3, "C(=O)=O": 2, "C=C": 3, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.02, T3 = (1097,"K"), @@ -20507,7 +20507,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.5e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(4.3e+58,"cm^3/(mol*s)"), n=-11.94, Ea=(9770,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(4.3e+58,"cm^6/(mol^2*s)"), n=-11.94, Ea=(9770,"cal/mol"), T0=1), efficiencies = {"C": 2, "C#C": 3, "C(=O)=O": 2, "C=C": 3, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.175, T3 = (1341,"K"), @@ -20550,7 +20550,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.5e+12,"cm^3/(mol*s)"), n=0, Ea=(2000,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.1e+34,"cm^3/(mol*s)"), n=-5, Ea=(4450,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.1e+34,"cm^6/(mol^2*s)"), n=-5, Ea=(4450,"cal/mol"), T0=1), efficiencies = {"C": 2, "C#C": 3, "C(=O)=O": 2, "C=C": 3, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7086, T3 = (134,"K"), @@ -20593,7 +20593,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.5e+12,"cm^3/(mol*s)"), n=0, Ea=(2000,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(8.45e+39,"cm^3/(mol*s)"), n=-7.27, Ea=(6577,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(8.45e+39,"cm^6/(mol^2*s)"), n=-7.27, Ea=(6577,"cal/mol"), T0=1), efficiencies = {"C": 2, "C#C": 3, "C(=O)=O": 2, "C=C": 3, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7086, T3 = (134,"K"), @@ -20636,7 +20636,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.2e+11,"cm^3/(mol*s)"), n=0.69, Ea=(3007,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.56e+33,"cm^3/(mol*s)"), n=-5, Ea=(4448,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.56e+33,"cm^6/(mol^2*s)"), n=-5, Ea=(4448,"cal/mol"), T0=1), efficiencies = {"C": 2, "C#C": 3, "C(=O)=O": 2, "C=C": 3, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2}, alpha = 0.7086, T3 = (134,"K"), @@ -20679,7 +20679,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+17,"cm^3/(mol*s)"), n=-0.82, Ea=(315,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.5e+55,"cm^3/(mol*s)"), n=-4.88, Ea=(2225,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.5e+55,"cm^6/(mol^2*s)"), n=-4.88, Ea=(2225,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 8.6, "[C]=O": 2, "[H][H]": 2}, alpha = 0.7086, T3 = (134,"K"), @@ -20722,7 +20722,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+17,"cm^3/(mol*s)"), n=-0.82, Ea=(315,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.5e+55,"cm^3/(mol*s)"), n=-4.88, Ea=(2225,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.5e+55,"cm^6/(mol^2*s)"), n=-4.88, Ea=(2225,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3, "O": 8.6, "[C]=O": 2, "[H][H]": 2}, alpha = 0.7086, T3 = (134,"K"), @@ -20761,7 +20761,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7e+17,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[H][H]": 0}, ), reference = None, @@ -20795,7 +20795,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.2e+16,"cm^6/(mol^2*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 5}, ), reference = None, @@ -20830,7 +20830,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.9e+13,"cm^6/(mol^2*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 1.5, "O": 10, "[O][O]": 1.5}, ), reference = None, @@ -20864,7 +20864,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.5e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"O": 12, "[Ar]": 0.38, "[H][H]": 0.73}, ), reference = None, @@ -20893,7 +20893,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1e+13,"s^-1"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"N#N": 0, "O": 0, "[Ar]": 0, "[H]": 0}, ), reference = None, diff --git a/input/kinetics/libraries/KlippensteinH2O2.py b/input/kinetics/libraries/KlippensteinH2O2.py index 45650eb4b2..b73888e18b 100644 --- a/input/kinetics/libraries/KlippensteinH2O2.py +++ b/input/kinetics/libraries/KlippensteinH2O2.py @@ -725,7 +725,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.577e+19,"cm^3/(mol*s)"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -760,7 +760,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.165e+15,"cm^6/(mol^2*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0}, ), reference = None, @@ -794,7 +794,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.714e+18,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75}, ), reference = None, @@ -828,7 +828,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.064e+27,"s^-1"), n=-3.322, Ea=(120790,"cal/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.064e+27,"cm^3/(mol*s)"), n=-3.322, Ea=(120790,"cal/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 3.8, "N#N": 2, "O": 0, "[C]=O": 1.9, "[H][H]": 3, "[He]": 1.1, "[O][O]": 1.5}, ), reference = None, @@ -866,7 +866,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.65084e+12,"cm^3/(mol*s)"), n=0.44, Ea=(0,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(9.042e+19,"cm^3/(mol*s)"), n=-1.5, Ea=(492.2,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(9.042e+19,"cm^6/(mol^2*s)"), n=-1.5, Ea=(492.2,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 3.8, "O": 14, "[Ar]": 0.67, "[C]=O": 1.9, "[H][H]": 2, "[He]": 0.8, "[O][O]": 0.78}, alpha = 0.5, T3 = (1e-30,"K"), @@ -907,7 +907,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+12,"s^-1"), n=0.9, Ea=(48749,"cal/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(2.49e+24,"s^-1"), n=-2.3, Ea=(48749,"cal/mol"), T0=1), + arrheniusLow = Arrhenius(A=(2.49e+24,"cm^3/(mol*s)"), n=-2.3, Ea=(48749,"cal/mol"), T0=1), efficiencies = {"C(=O)=O": 1.6, "N#N": 1.5, "O": 7.5, "OO": 7.7, "[C]=O": 2.8, "[H][H]": 3.7, "[He]": 0.65, "[O][O]": 1.2}, alpha = 0.43, T3 = (1e-30,"K"), diff --git a/input/kinetics/libraries/OxygenSingTrip.py b/input/kinetics/libraries/OxygenSingTrip.py index 72f4c1dace..53c1f91b80 100644 --- a/input/kinetics/libraries/OxygenSingTrip.py +++ b/input/kinetics/libraries/OxygenSingTrip.py @@ -60,7 +60,7 @@ degeneracy = 1, duplicate = True, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.05,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.05,"cm^3/(mol*s)"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C(=O)=O": 4.29, "[O][O]": 5.43}, ), reference = None, @@ -97,7 +97,7 @@ degeneracy = 1, duplicate = True, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3e+06,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3e+06,"cm^3/(mol*s)"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"N#N": 0.028, "O": 1.783, "[Ar]": 0.00166, "[C]=O": 14, "[H][H]": 1, "[O][O]": 0.34, "c1ccccc1": 1.067}, ), reference = None, diff --git a/input/kinetics/libraries/combustion_core/version2.py b/input/kinetics/libraries/combustion_core/version2.py index 763b205e14..0c8f567f6d 100644 --- a/input/kinetics/libraries/combustion_core/version2.py +++ b/input/kinetics/libraries/combustion_core/version2.py @@ -4266,7 +4266,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.54e+15,"cm^3/(mol*s)"), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.54e+15,"cm^6/(mol^2*s)"), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4304,7 +4304,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.4e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.4e+36,"cm^3/(mol*s)"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4341,7 +4341,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.26e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.26e+36,"cm^3/(mol*s)"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4378,7 +4378,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.57e+15,"s^-1"), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.57e+15,"cm^3/(mol*s)"), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4414,7 +4414,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.49e+14,"s^-1"), n=0, Ea=(65.93,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.49e+14,"cm^3/(mol*s)"), n=0, Ea=(65.93,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4443,7 +4443,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.51e+13,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.51e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 0.48, "C#C": 3.2, "C(=O)=O": 1.5, "C=C": 1.6, "CC": 1.44, "N#N": 0.4, "O": 6.5, "[Ar]": 0.24, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4477,7 +4477,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.91e+16,"s^-1"), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.91e+16,"cm^3/(mol*s)"), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4514,7 +4514,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(9.97e+16,"s^-1"), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9.97e+16,"cm^3/(mol*s)"), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4549,7 +4549,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(5.4e+13,"cm^3/(mol*s)"), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5.4e+13,"cm^6/(mol^2*s)"), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -4585,7 +4585,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.1e+18,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.1e+18,"cm^6/(mol^2*s)"), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.67, "O": 0, "[Ar]": 0.29, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, diff --git a/input/kinetics/libraries/combustion_core/version3.py b/input/kinetics/libraries/combustion_core/version3.py index 06d9166925..f6b8a2145d 100644 --- a/input/kinetics/libraries/combustion_core/version3.py +++ b/input/kinetics/libraries/combustion_core/version3.py @@ -5798,7 +5798,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.54e+15,"cm^3/(mol*s)"), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.54e+15,"cm^6/(mol^2*s)"), n=0, Ea=(12.56,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5836,7 +5836,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.4e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.4e+36,"cm^3/(mol*s)"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5873,7 +5873,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.26e+36,"s^-1"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(3.26e+36,"cm^3/(mol*s)"), n=-5.54, Ea=(404.58,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5910,7 +5910,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.57e+15,"s^-1"), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(6.57e+15,"cm^3/(mol*s)"), n=0, Ea=(241.03,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5946,7 +5946,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.49e+14,"s^-1"), n=0, Ea=(65.93,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(4.49e+14,"cm^3/(mol*s)"), n=0, Ea=(65.93,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -5975,7 +5975,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.51e+13,"s^-1"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.51e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 0.48, "C#C": 3.2, "C(=O)=O": 1.5, "C=C": 1.6, "CC": 1.44, "N#N": 0.4, "O": 6.5, "[Ar]": 0.24, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6009,7 +6009,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.91e+16,"s^-1"), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.91e+16,"cm^3/(mol*s)"), n=0, Ea=(379.14,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6046,7 +6046,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(9.97e+16,"s^-1"), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(9.97e+16,"cm^3/(mol*s)"), n=0, Ea=(299.32,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6081,7 +6081,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(5.4e+13,"cm^3/(mol*s)"), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5.4e+13,"cm^6/(mol^2*s)"), n=0, Ea=(-7.48,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6117,7 +6117,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.1e+18,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(2.1e+18,"cm^6/(mol^2*s)"), n=-0.8, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.67, "O": 0, "[Ar]": 0.29, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6153,7 +6153,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(7.4e+17,"s^-1"), n=0, Ea=(404.09,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(7.4e+17,"cm^3/(mol*s)"), n=0, Ea=(404.09,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6188,7 +6188,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.87e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.87e+18,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[H][H]": 0, "[O][O]": 0.4}, ), reference = None, @@ -6222,7 +6222,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.18e+19,"cm^3/(mol*s)"), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.18e+19,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6256,7 +6256,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(5.53e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(5.53e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 2.55, "[Ar]": 0.15, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6292,7 +6292,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.55e+14,"s^-1"), n=0, Ea=(56.46,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.55e+14,"cm^3/(mol*s)"), n=0, Ea=(56.46,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, @@ -6328,7 +6328,7 @@ """, degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.26e+16,"s^-1"), n=0, Ea=(125.6,"kJ/mol"), T0=(1,"K")), + arrheniusLow = Arrhenius(A=(1.26e+16,"cm^3/(mol*s)"), n=0, Ea=(125.6,"kJ/mol"), T0=(1,"K")), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, ), reference = None, diff --git a/input/kinetics/libraries/combustion_core/version4.py b/input/kinetics/libraries/combustion_core/version4.py index 714b54d99a..c7b6cf38ad 100644 --- a/input/kinetics/libraries/combustion_core/version4.py +++ b/input/kinetics/libraries/combustion_core/version4.py @@ -6171,7 +6171,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.43e+12,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(10.81,"kJ/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.43e+18,"cm^3/(mol*s)"), n=0, Ea=(6.15,"kJ/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.43e+18,"cm^6/(mol^2*s)"), n=0, Ea=(6.15,"kJ/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, alpha = 1, T3 = (1,"K"), @@ -6216,7 +6216,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.97e+09,"cm^3/(mol*s)","*|/",1.2), n=1.28, Ea=(5.4,"kJ/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.35e+19,"cm^3/(mol*s)"), n=0, Ea=(3.16,"kJ/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.35e+19,"cm^6/(mol^2*s)"), n=0, Ea=(3.16,"kJ/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, alpha = 0.76, T3 = (40,"K"), @@ -6255,7 +6255,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.23e+13,"cm^3/(mol*s)","*|/",1.2), n=-0.37, Ea=(0,"kJ/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.53e+19,"cm^3/(mol*s)"), n=-0.76, Ea=(0,"kJ/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.53e+19,"cm^6/(mol^2*s)"), n=-0.76, Ea=(0,"kJ/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, alpha = 1, T3 = (1,"K"), @@ -6294,7 +6294,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.688e+14,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.408e+24,"cm^3/(mol*s)"), n=-1.8, Ea=(0,"kJ/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.408e+24,"cm^6/(mol^2*s)"), n=-1.8, Ea=(0,"kJ/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, alpha = 0.37, T3 = (3315,"K"), @@ -6333,7 +6333,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.61e+13,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.63e+41,"cm^3/(mol*s)"), n=-7, Ea=(11.56,"kJ/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.63e+41,"cm^6/(mol^2*s)"), n=-7, Ea=(11.56,"kJ/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, alpha = 0.62, T3 = (73,"K"), diff --git a/input/kinetics/libraries/combustion_core/version5.py b/input/kinetics/libraries/combustion_core/version5.py index 3320903b5b..41726e3568 100644 --- a/input/kinetics/libraries/combustion_core/version5.py +++ b/input/kinetics/libraries/combustion_core/version5.py @@ -6171,7 +6171,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.43e+12,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(10.81,"kJ/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.43e+18,"cm^3/(mol*s)"), n=0, Ea=(6.15,"kJ/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.43e+18,"cm^6/(mol^2*s)"), n=0, Ea=(6.15,"kJ/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, alpha = 1, T3 = (1,"K"), @@ -6216,7 +6216,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.97e+09,"cm^3/(mol*s)","*|/",1.2), n=1.28, Ea=(5.4,"kJ/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.35e+19,"cm^3/(mol*s)"), n=0, Ea=(3.16,"kJ/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.35e+19,"cm^6/(mol^2*s)"), n=0, Ea=(3.16,"kJ/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, alpha = 0.76, T3 = (40,"K"), @@ -6255,7 +6255,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.23e+13,"cm^3/(mol*s)","*|/",1.2), n=-0.37, Ea=(0,"kJ/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(5.53e+19,"cm^3/(mol*s)"), n=-0.76, Ea=(0,"kJ/mol"), T0=1), + arrheniusLow = Arrhenius(A=(5.53e+19,"cm^6/(mol^2*s)"), n=-0.76, Ea=(0,"kJ/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, alpha = 1, T3 = (1,"K"), @@ -6294,7 +6294,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.688e+14,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(1.408e+24,"cm^3/(mol*s)"), n=-1.8, Ea=(0,"kJ/mol"), T0=1), + arrheniusLow = Arrhenius(A=(1.408e+24,"cm^6/(mol^2*s)"), n=-1.8, Ea=(0,"kJ/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, alpha = 0.37, T3 = (3315,"K"), @@ -6333,7 +6333,7 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.61e+13,"cm^3/(mol*s)","*|/",1.2), n=0, Ea=(0,"kJ/mol"), T0=(1,"K")), - arrheniusLow = Arrhenius(A=(3.63e+41,"cm^3/(mol*s)"), n=-7, Ea=(11.56,"kJ/mol"), T0=1), + arrheniusLow = Arrhenius(A=(3.63e+41,"cm^6/(mol^2*s)"), n=-7, Ea=(11.56,"kJ/mol"), T0=1), efficiencies = {"C": 3, "C(=O)=O": 1.5, "CC": 3, "N#N": 0.4, "O": 6.5, "[Ar]": 0.35, "[C]=O": 0.75, "[O][O]": 0.4}, alpha = 0.62, T3 = (73,"K"), From d37ea1375c4856a54a76ce378f3a66dd6a535e3d Mon Sep 17 00:00:00 2001 From: Fariba Seyedzadeh Date: Mon, 20 Aug 2012 12:09:59 -0400 Subject: [PATCH 4/4] Removed deceptive longDesc comment from Glarborg/C2 This describes something else, and shouldn't be here. There are probably other examples of this type of thing. --- input/kinetics/libraries/Glarborg/C2.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/input/kinetics/libraries/Glarborg/C2.py b/input/kinetics/libraries/Glarborg/C2.py index a58eac3dd1..9c41274774 100644 --- a/input/kinetics/libraries/Glarborg/C2.py +++ b/input/kinetics/libraries/Glarborg/C2.py @@ -16044,11 +16044,7 @@ shortDesc = u"""""", longDesc = u""" -replaced by value in CFG_propane using Klippenstein's numbers -CH3 + CH3 (+M) = C2H6 (+M) 3.6E13 0.000 0 0.0 0.0 0.0 -N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ -LOW /1.269E41 -7.0 2762/ -TROE /0.62 73 1180 1E30/ + """, history = [ ("2011-07-26","Richard West ","action","""Richard West imported this entry from the old RMG database."""),