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style changes to linearBurke-test.yaml
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pjsingal committed Oct 14, 2024
1 parent e6e1f98 commit fa600b7
Showing 1 changed file with 26 additions and 28 deletions.
54 changes: 26 additions & 28 deletions test/data/linearBurke-test.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -43,9 +43,9 @@ species:
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.49975925, 6.73824499e-07, 1.11807261e-09, -3.70192126e-12, 2.14233822e-15,
2.54737665e+04, -0.445574009]
2.54737665e+04, -0.445574009]
- [2.49985211, 2.34582548e-07, -1.16171641e-10, 2.25708298e-14, -1.52992005e-18,
2.54738024e+04, -0.445864645]
2.54738024e+04, -0.445864645]
note: |-
ATcT3E
H <g> ATcT ver. 1.122, DHf298 = 217.998 ?? 0.000 kJ/mol - fit JAN17
Expand All @@ -61,9 +61,9 @@ species:
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.97585165, -2.28555291e-03, 4.33442882e-06, -3.5992664e-09, 1.2670693e-12,
3393.41137, -0.0355397262]
3393.41137, -0.0355397262]
- [2.84581721, 1.09723818e-03, -2.89121101e-07, 4.0909991e-11, -2.31382258e-15,
3717.0661, 5.80339915]
3717.0661, 5.80339915]
note: |-
ATcT3E
OH <g> ATcT ver. 1.122, DHf298 = 37.490 ?? 0.027 kJ/mol - fit JAN17
Expand All @@ -79,9 +79,9 @@ species:
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.2625125, -4.45642032e-03, 2.05164934e-05, -2.35794011e-08, 9.05614257e-12,
262.442356, 3.88223684]
262.442356, 3.88223684]
- [4.1056401, 2.04046836e-03, -3.65877562e-07, 1.85973044e-11, 4.98818315e-16,
43.2898769, 3.30808126]
43.2898769, 3.30808126]
note: |-
ATcT3E
HO2 <g> ATcT ver. 1.122, DHf298 = 12.26 ?? 0.16 kJ/mol - fit JAN17
Expand All @@ -99,9 +99,9 @@ species:
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.20147551, -2.05583546e-03, 6.56547207e-06, -5.5290696e-09, 1.78282605e-12,
-3.02950066e+04, -0.860610906]
-3.02950066e+04, -0.860610906]
- [2.73117512, 2.95136995e-03, -8.35359785e-07, 1.26088593e-10, -8.40531676e-15,
-2.99169082e+04, 6.55183]
-2.99169082e+04, 6.55183]
note: |-
ATcT3E
H2O <g> ATcT ver. 1.122, DHf298 = -241.833 ?? 0.027 kJ/mol - fit JAN17
Expand All @@ -119,9 +119,9 @@ species:
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.2385416, -2.49610911e-04, 1.59857901e-05, -2.06919945e-08, 8.2976632e-12,
-1.76486003e+04, 3.58850097]
-1.76486003e+04, 3.58850097]
- [4.5401748, 4.15970971e-03, -1.30876777e-06, 2.00823615e-10, -1.15509243e-14,
-1.79514029e+04, 0.855881745]
-1.79514029e+04, 0.855881745]
note: |-
ATcT3E
H2O2 <g> ATcT ver. 1.122, DHf298 = -135.457 ?? 0.064 kJ/mol - fit JAN17
Expand All @@ -138,9 +138,9 @@ species:
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.78498258, -3.02002233e-03, 9.92029171e-06, -9.77840434e-09, 3.28877702e-12,
-1064.13589, 3.64780709]
-1064.13589, 3.64780709]
- [3.65980488, 6.59877372e-04, -1.44158172e-07, 2.14656037e-11, -1.36503784e-15,
-1216.03048, 3.42074148]
-1216.03048, 3.42074148]
note: |-
ATcT3E
O2 <g> ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17
Expand All @@ -155,7 +155,6 @@ species:
baseline-pdep_reactions:
- equation: H + OH <=> H2O
type: pressure-dependent-Arrhenius
# units: {length: m, quantity: kmol, activation-energy: cal/mol}
rate-constants:
- {P: 1.000e-04 atm, A: 5.30514e+12, b: -2.80725e+00, Ea: 4.99267e+02}
- {P: 1.000e-03 atm, A: 5.25581e+13, b: -2.80630e+00, Ea: 4.99946e+02}
Expand All @@ -179,24 +178,23 @@ baseline-pdep_reactions:
pressure-range: [1.000e-01 atm, 1.000e+02 atm]
data:
- [-1.5843e+01, 8.7088e-01, -9.4364e-02, -2.8099e-03, -4.4803e-04, 1.5809e-03,
-2.5088e-04]
-2.5088e-04]
- [2.3154e+01, 5.2739e-01, 2.8862e-02, -5.4601e-03, 7.0783e-04, -3.0282e-03,
7.8121e-04]
7.8121e-04]
- [-3.8008e-01, 8.6349e-02, 4.0292e-02, -7.2269e-03, 5.7570e-04, 2.7944e-03,
-1.4912e-03]
-1.4912e-03]
- [-1.4800e-01, -7.1798e-03, 2.2052e-02, 6.2269e-03, -5.9801e-03, -8.2205e-06,
1.9243e-03]
1.9243e-03]
- [-6.0604e-02, -1.4203e-02, 1.3414e-03, 9.6228e-03, 1.7002e-03, -3.6506e-03,
-4.3168e-04]
-4.3168e-04]
- [-2.4557e-02, -9.7102e-03, -5.8753e-03, 3.0456e-03, 5.8666e-03, 1.5037e-03,
-2.0073e-03]
-2.0073e-03]
- [-1.5400e-02, -5.2427e-03, -6.9148e-03, -5.9440e-03, -1.2183e-03, 2.1694e-03,
1.5925e-03]
1.5925e-03]

linear-Burke_reactions:
- equation: H + OH <=> H2O
type: linear-Burke
# units: {length: m, quantity: kmol, activation-energy: cal/mol}
colliders:
- name: M
eps: {A: 1, b: 0, Ea: 0}
Expand Down Expand Up @@ -233,18 +231,18 @@ linear-Burke_reactions:
pressure-range: [1.000e-01 atm, 1.000e+02 atm]
data:
- [-1.5843e+01, 8.7088e-01, -9.4364e-02, -2.8099e-03, -4.4803e-04, 1.5809e-03,
-2.5088e-04]
-2.5088e-04]
- [2.3154e+01, 5.2739e-01, 2.8862e-02, -5.4601e-03, 7.0783e-04, -3.0282e-03,
7.8121e-04]
7.8121e-04]
- [-3.8008e-01, 8.6349e-02, 4.0292e-02, -7.2269e-03, 5.7570e-04, 2.7944e-03,
-1.4912e-03]
-1.4912e-03]
- [-1.4800e-01, -7.1798e-03, 2.2052e-02, 6.2269e-03, -5.9801e-03, -8.2205e-06,
1.9243e-03]
1.9243e-03]
- [-6.0604e-02, -1.4203e-02, 1.3414e-03, 9.6228e-03, 1.7002e-03, -3.6506e-03,
-4.3168e-04]
-4.3168e-04]
- [-2.4557e-02, -9.7102e-03, -5.8753e-03, 3.0456e-03, 5.8666e-03, 1.5037e-03,
-2.0073e-03]
-2.0073e-03]
- [-1.5400e-02, -5.2427e-03, -6.9148e-03, -5.9440e-03, -1.2183e-03, 2.1694e-03,
1.5925e-03]
1.5925e-03]
- name: H2O
eps: {A: 10, b: 0, Ea: 0}

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