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Some entries in CHO thermo library are severely wrong

1

I have encountered several entries in the CHO thermo library, which have incorrect heats of formation. Unfortunately, I didn't think of cataloging all the incorrect species as I encountered them...

cgrambow

Two rate rules in intra_H_migration were found to as a unreasonable guess: R4H_MMS;Cd_rad_out;Cs_H_out and R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe The rate was assumed to be a constant 1e-10 s^-1 at all temperatures. I think...

jimchu10

We should keep an eye on the proceedings of the upcoming combustion symposium for new data that we should add as reaction libraries, rate rules, training reactions, thermo libraries, or...

rwest

Fix training degeneracy

12

This PR: 1. creates a script to find 'incorrect' degeneracy values among training reactions. 2. fixes the 'incorrect' degeneracy values among all training reactions. In this case 'incorrect' degeneracy means...

goldmanm

So I just ran positivity, TST and collision limit tests as a part of https://github.com/ReactionMechanismGenerator/RMG-Py/pull/1341 and we have a lot of failures in existing libraries: ====================================================================== ERROR: Kinetics library Sulfur/DMDS:...

mjohnson541

Korcek_step_1 appears to be a specific case of Intra_RH_Add_Exocyclic.

mjohnson541

some rate rules don't account for degeneracy

1

It appears that some rate rules from [Sharma et al. 2010](http://pubs.acs.org/doi/abs/10.1021/jp9098792), which are mentioned in the rate rules just with the text 'Sumathy CBS-Q calculations' did not have the degeneracy...

goldmanm

I converted a Chemkin file generaged by RMG to a new library. Because species in a Chemikin file had indexes, their indexes were reflected to labels of reactions in a...

HiroumiTani

Excited states and electronic structures of radicals, and their incorporation/representation in RMG

7

This issue is related to the recent efforts of including and better representing excited species (#171, #172). We have data for reactions of excited OH* from the FFCM1 project (including...

alongd

As far as I can tell any cyclic_ether_formation reaction will have a corresponding intra_R_add_ExoTetCyclic reaction that I believe has the same TS. If that's the case we should either combine...

mjohnson541