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CH2* replaced by CH2 for a reaction in JetSurf2.0 mechanism

1

Hello Everyone, I am investigating the kinetic behaviour of SAF surrogates using RMG and used the JetSurf2.0 included in the RMG database to generate a mechanism for n-decane combustion in...

PoojaNem

update Pt111 library

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**Update of the thermo library** The previous surfaceThermoPt111.py database was a mixture of VASP and QE calculations. The usage of different electronic structure codes with slightly different settings resulted in...

bjkreitz

Based on CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ computations with enthalpies from ATcT where available Also added several forbidden species and made two minor modifications to the `primaryNitrogenLibrary` kinetic library

alongd

AECs and BACs

7

hwpang

Lithium

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Contains all modifications of the database adding data for lithium species and reactions.

mjohnson541

https://github.com/ReactionMechanismGenerator/RMG-database/blob/0623bd4f891e7c9e6e669ac0efd5d99a79403429/input/kinetics/libraries/primaryH2O2/reactions.py#L176 ``` entry( index = 17, label = "OH + HO2 H2O + O2", kinetics = Arrhenius(A=(2.14e+06, 'cm^3/(mol*s)', '*|/', 2), n=1.65, Ea = (2180, 'cal/mol'), Tmin=(200, 'K'), Tmax=(2500, 'K')), shortDesc...

rwest

should we include data for k(T, P0) = 0?

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### Overview There are several data I found in the Glarborg libraries ([one](https://rmg.mit.edu/database/kinetics/libraries/Glarborg/C1/150/), [two](https://rmg.mit.edu/database/kinetics/libraries/Glarborg/C2/378/), [three](https://rmg.mit.edu/database/kinetics/libraries/Glarborg/C3/478/)) that report `k(T,P0)=0` where P0 is some low pressure. ### Question Should we include these?...

jonwzheng

Critical Pressure Estimation Bug Fix

9

See https://github.com/ReactionMechanismGenerator/RMG-Py/issues/2569 - not sure if this is exactly what was intended, or if these need to be changed throughout the database.

JacksonBurns

Missing Riedel Equation Parameters for Methanol

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I was trying to run a uspto reaction with methanol as a solvent but it threw me an error like this Filling in rate rules in kinetics families by averaging......

joel-brelson

Halogen kinetics update

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This PR adds some training reactions, regenerates trees, revises some A factors for rate rules, adds some forbidden groups, adds a new `halocarbene_CO_dimerization` family, and adds training + regenerate tree...

davidfarinajr