Improve R_Recombination Generated Tree #369
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mjohnson541
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| kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=-1.21605e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing | ||
| Total Standard Deviation in ln(k): 11.5401827615"""), | ||
| label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C", | ||
| kinetics = ArrheniusBM(A=(1.53609e+09,'m^3/(mol*s)'), n=-0.946459, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.000724761308015, var=1.22133425516, Tref=1000.0, N=6, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_E |
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This rate rule seems like it could be problematic.
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In RMG-tests, there are a lot of reactions which were estimated by rate rules on master but estimated by exact match to training reactions on this branch. Do you have any idea why that would be? |
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I'll take a look tomorrow, this shouldn't happen and isn't desirable. |
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Should be fixed now |
…erating resonance structures before calculating thermo
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This was referenced Dec 16, 2019
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Improved generated tree using SABIC_aromatics and generating resonance structures before calculating thermo. Should mostly fix #353.