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Pull requests: ReactionMechanismGenerator/RMG-database

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Pull requests list

Revised Pt(111) coverage dependent thermo library
#732 opened May 23, 2026 by seth-porter Loading…
update covariance matrices of surfaceThermoPt111 and adsorptionPt111 for new nitrogen data
#730 opened May 21, 2026 by sevyharris Contributor Loading…
1
Formate families
#729 opened May 21, 2026 by bjkreitz Contributor Loading…
try to suppress conda.cli regression test error
#726 opened May 13, 2026 by sevyharris Contributor Loading…
2
Fixed CO2RR Ag111 library descriptions
#724 opened May 1, 2026 by ssun30 Contributor Loading…
4
add atom correction energies for xtb level of theory
#721 opened Apr 19, 2026 by sevyharris Contributor Loading…
1
Introducing general halocarbon and PFAS-related thermo libraries (tak…
#720 opened Apr 16, 2026 by Nora-Khalil Loading…
4
Forbid trioxidanyl [O]OO which creates singlet O2
#711 opened Mar 24, 2026 by sevyharris Contributor Loading…
6
Pt111 MLIP-delta Reactions
#707 opened Mar 4, 2026 by mjohnson541 Contributor Loading…
New PFAS thermal decomposition families
#702 opened Oct 21, 2025 by Nora-Khalil Loading…
1
Added thermo library for sulfur.
#700 opened Sep 10, 2025 by EstyRitov Loading…
@EstyRitov
2
Removed H2 + O2 + O2 form primaryH2O2
#692 opened Jun 19, 2025 by alongd Member Loading…
2
Added kinetics "CH3OH+H=CH3+H2O"
#686 opened Mar 25, 2025 by jeehyuny Contributor Loading…
3
Jetfuels thermo library
#685 opened Feb 26, 2025 by MichalKesl Loading…
A coverage-dependent thermochemistry library, and also some surface reaction libraries
#672 opened Dec 10, 2024 by 12Chao Loading…
5
Require birad_r_recombination to be between a doublet and triplet
#662 opened Aug 15, 2024 by donerancl • Draft
9
Corrected CH2 & CH2* species for reactions in JetSurF2.0
#650 opened May 21, 2024 by PoojaNem Loading…
1
2
Adding Fluoromethane chemistry to RMG kinetic database
#624 opened Jun 15, 2023 by SiddhaSharma Loading…
9
Add AEC/BAC for dlpno-ccsd(t)/def2svp//wb97xd/def2svp
#606 opened Feb 5, 2023 by oscarwumit Contributor • Draft
1
Lithium
#605 opened Jan 10, 2023 by mjohnson541 Contributor Loading…
8
Added BACs data from PR #421
#603 opened Jan 2, 2023 by alongd Member Loading…
4
Disprop ATG Topic: Tree Gen
#593 opened Sep 8, 2022 by kspieks Contributor Loading…
@kspieks
ATG R Addition MultipleBond
#585 opened May 19, 2022 by kspieks Contributor Loading…
@kspieks
4
ATG for Intra RH Add Endocyclic family Topic: Kinetics
#578 opened Apr 26, 2022 by kspieks Contributor Loading…
@kspieks
Adding halogens to default families
#562 opened Jan 17, 2022 by davidfarinajr Contributor Loading…
ProTip! Exclude everything labeled bug with -label:bug.