RMG-database

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New PFAS thermal decomposition families

1

6 new families for PFCA thermal decomposition. - CO_CF_bond_dissociation - PFAS_Hydrolysis - Lactone_Formation - CO2_Elimination_From_Carboxylic_Acid - Perfluoroalkene_Formation - Enol_Ether_Formation These families include training reactions calculated by Caroline Rocchio at the...

Nora-Khalil

Stephen J. Klippenstein, Raghu Sivaramakrishnan, Nicole J. Labbe, Yujie Tao, Michael P. Burke, Sarah N. Elliott, C. Franklin Goldsmith, Clayton R. Mulvihill, Ahren W. Jasper, Branko Ruscic, David H. Bross,...

rwest

Added thermo library for sulfur.

2

EstyRitov

updated XOH NASA7 polynomials

2

Matt found a lower energy structure for XOH on Pt(111). The previous structure was in the hallow site, and this new structure was a bent structure over the atop site....

kirkbadger18

Update incorrect `Glarborg/C2` database entry

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Glarborg's thesis has the entry as `CH3CHOOH -> CH3CHO + OH`. The previous entry was malformed as a symmetric reaction. See https://backend.orbit.dtu.dk/ws/portalfiles/portal/4727804/PhDThesis_CLR_Printing.pdf (see Ch. 5.3 Table 5.4 pg. 133, entry...

jonwzheng

As per #694, we should double-check the AEC/BAC notebooks. As of writing, we are unable to do this because `ARC` is required but `ARC` is currently not compatible with Python...

jonwzheng

Selective Solvation Corrections

1

Introduces the ability to selectively disable implicit solvation corrections for individual species in the solution phase when the solvent attribute is set in the RMG input file. Currently, RMG applies...

ssun30

Removed H2 + O2 + O2 form primaryH2O2

2

This reaction is excluded (numbered with an "X") from Konnov 2015. It was added to this library like other selected excluded reactions since RMG may filter it if it is...

alongd

O2(2) + CH2(T) reactions from pdep network - speeding up flame speed for fluoromethane.

2

Hi all, Looking for help on this issue with RMG's estimated rates for reactions between O2(T) and CH2(T), specifically O2(2) + CH2(T) H + [O]C=O For context, I started to...

Nora-Khalil