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Pull requests list

AECs and BACs
#648 opened Apr 4, 2024 by hwpang Loading…
@oscarwumit @hwpang
8
update Pt111 library
Complexity: Low Topic: Catalysis
#640 opened Mar 7, 2024 by bjkreitz Loading…
@bjkreitz @kirkbadger18
11
Critical Pressure Estimation Bug Fix
#636 opened Feb 8, 2024 by JacksonBurns Loading…
@jonwzheng
9
Added freq scaling factor for wb97m-v/def2-tzvp
#627 opened Jul 24, 2023 by alongd Loading…
removed rxns comments that started with the word fit
#626 opened Jun 26, 2023 by NellyMitnik Loading…
1
Adding Fluoromethane chemistry to RMG kinetic database
#624 opened Jun 15, 2023 by SiddhaSharma Loading…
8
Added the NH3 thermo library
#620 opened May 20, 2023 by alongd Loading…
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…
3
Added BACs data from PR #421
#603 opened Jan 2, 2023 by alongd Loading…
3
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 gen - Singlet Carbene Intra disproportionation
#494 opened Jun 14, 2021 by jonwzheng Loading…
@jonwzheng
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…
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