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DatabaseError with Thermo Parameters

1

Hello, I am encountering a DatabaseError related to thermo parameter estimation for fluorine-containing molecules in RMG-Py. Specifically, the error message is: DatabaseError: Unable to determine thermo parameters for atom {'*':...

REACTION3

Require birad_r_recombination to be between a doublet and triplet

9

The Birad_R_Recombination family seems to be intended for recombination of a doublet R radical and a triplet biradical with opposite spin, producing a doublet radical. Ex.  Currently, the family...

donerancl

Add Fe110 to metal database

3

Add the Fe110 facet to RMG's database. Values taken from: Xu L, Kirvassilis D, Bai Y, Mavrikakis M. Atomic and molecular adsorption on Fe(110). Surface science. 2018;667:54-65. doi:10.1016/j.susc.2017.09.002 The lattice...

sevyharris

temp232

Added kinetics "CH3OH+H=CH3+H2O"

3

Add kinetics data for CH3OH + H that leads to CH3 + H2O. Originally it only contained two channels which are: 1. CH3OH + H = CH3O + H2 2....

jeehyuny

Jetfuels molecules and intermediate pyrolysis product molecules calculated at CBS-QB3 level of theory with rotors calculations.

MichalKesl

As per https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2703#pullrequestreview-2618475656, many of the libraries on https://rmg.mit.edu/database/kinetics/libraries/ don't currently have `shortDesc`, and could be made more descriptive to database users by including these fields. Some existing descriptions could...

jonwzheng

We keep images of the reactions here: https://github.com/ReactionMechanismGenerator/RMG-database/tree/main/families/images for display in places such as the [RMG website](https://rmg.mit.edu/database/kinetics/families/) or in presentations/publications. We are currently missing template diagrams for these families: *...

jonwzheng

Add thermo and kinetics data for electrocatalytic CO2 reduction

1

- Add thermo data for adsorbates on Ag(111) and Cu(111) surfaces. - Add kinetics data for PCET reactions during the CO2 reduction process. Raw DFT data calculated by Manish Kumar...

ssun30

Update thermo

2

This PR has the database used for CO methanation model generation with coverage-dependent thermodynamics. Can be used for testing the coverage-dependent thermo PR in RMG-Py https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2646

12Chao