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Pull requests: ReactionMechanismGenerator/RMG-database

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Pull requests list

fixed irreversible reactions from table 2 of Konnov 2015, X2 and X3
#670 opened Nov 21, 2024 by NellyMitnik Loading…
1
make adsorptionPt111 more flexible with lone pairs px Complexity: Low Topic: Catalysis
#665 opened Sep 18, 2024 by bjkreitz Loading…
@bjkreitz
4
Require birad_r_recombination to be between a doublet and triplet
#662 opened Aug 15, 2024 by donerancl • Draft
9
Remove reaction path degeneracy adjustments in surface families Complexity: Low Topic: Catalysis
#655 opened Jun 25, 2024 by bjkreitz Loading…
1
@bjkreitz
13
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 • Draft
1
Lithium
#605 opened Jan 10, 2023 by mjohnson541 Loading…
8
Added BACs data from PR #421
#603 opened Jan 2, 2023 by alongd Loading…
4
Disprop ATG Topic: Tree Gen
#593 opened Sep 8, 2022 by kspieks Loading…
@kspieks
ATG R Addition MultipleBond
#585 opened May 19, 2022 by kspieks Loading…
@kspieks
4
ATG for Intra RH Add Endocyclic family Topic: Kinetics
#578 opened Apr 26, 2022 by kspieks Loading…
@kspieks
Adding halogens to default families
#562 opened Jan 17, 2022 by davidfarinajr Loading…
Halogen kinetics update
#549 opened Nov 20, 2021 by davidfarinajr Loading…
2
Generated tree for Birad_R_Recombination
#519 opened Aug 23, 2021 by sevyharris Loading…
1
Halogen training reactions
#515 opened Jul 28, 2021 by davidfarinajr Loading…
15
Adding surface training reactions Topic: Catalysis
#512 opened Jul 23, 2021 by Tingchenlee Loading…
@Tingchenlee
13
WIP - Cathub kinetics Status: WIP Topic: Catalysis Topic: Kinetics Twin RMG-Py PR
#499 opened Jun 23, 2021 by davidfarinajr Loading…
3
Tree gen SubstitutionS
#495 opened Jun 14, 2021 by ChrisBNEU Loading…
2
Tree generation for intra_H_migration
#491 opened Jun 14, 2021 by mjohnson541 Loading…
Tree Generation for Cyclic Ether Formation Status: Review Needed
#487 opened Jun 7, 2021 by xiaoruiDong Loading…
@xiaoruiDong
6
Tree fitting for several rxn families
#485 opened Jun 7, 2021 by yunsiechung Loading…
Add new training reactions to Cyclic_Ether_Formation
#480 opened May 14, 2021 by xiaoruiDong Loading…
Jeehyun 060220/Tranter et al 2010 phenyl radical recombination kinetic database
#425 opened Jun 2, 2020 by jeehyunatrmg Loading…
New BACs and new data for reference species Status: Review Needed
#421 opened May 25, 2020 by cgrambow Loading…
1
ProTip! Exclude everything labeled bug with -label:bug.