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Pull requests list

Version 4.0.0 Release Candidate 1
#722 opened Apr 22, 2026 by JacksonBurns Contributor Loading…
1
add atom correction energies for xtb level of theory
#721 opened Apr 19, 2026 by sevyharris Contributor Loading…
Introducing general halocarbon and PFAS-related thermo libraries (tak…
#720 opened Apr 16, 2026 by Nora-Khalil Loading…
4
New surface nitrogen families
#719 opened Apr 14, 2026 by kirkbadger18 Contributor Loading…
3
Add nitrogen BEP rules
#718 opened Apr 9, 2026 by kirkbadger18 Contributor Loading…
3
Updates and additions to Pt(111) adsorption correction tree
#717 opened Apr 8, 2026 by kirkbadger18 Contributor Loading…
26
Update Pt(111) surface thermo library with NOx chemistry and consistent DFT references
#716 opened Apr 8, 2026 by kirkbadger18 Contributor Loading…
14
add BEEF uncertainty covariance
#715 opened Apr 8, 2026 by sevyharris Contributor • Draft
2 tasks
1
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…
Fix discontinuity in formic acid
#704 opened Dec 19, 2025 by sevyharris Contributor Loading…
1
2
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…
Add thermo and kinetics data for electrocatalytic CO2 reduction
#677 opened Jan 23, 2025 by ssun30 Contributor Loading…
@ssun30
11
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
Adding surface training reactions Topic: Catalysis
#512 opened Jul 23, 2021 by Tingchenlee Contributor Loading…
@Tingchenlee
13
Tree generation for intra_H_migration
#491 opened Jun 14, 2021 by mjohnson541 Contributor Loading…
Tree fitting for several rxn families
#485 opened Jun 7, 2021 by yunsiechung Contributor Loading…
Jeehyun 060220/Tranter et al 2010 phenyl radical recombination kinetic database
#425 opened Jun 2, 2020 by jeehyunatrmg Loading…
Add in B3LYP-D3BJ/def2-TZVP data to the reference species database Status: Under Revision
#413 opened May 12, 2020 by amarkpayne Member • Draft
@amarkpayne
Add dlpno-ccsd(t)-f12/cc-pvdz//wb97m-v/def2-tzvpd to the reference database Complexity: Low Status: Under Revision
#411 opened May 9, 2020 by amarkpayne Member • Draft
@amarkpayne
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