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Pull requests: ReactionMechanismGenerator/RMG-database
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Add in DLPNO-CCSD(T)/def2-tzvp//wb97xd/def2tzvp model chemistry into the reference database
Status: Review Needed
#404
opened Apr 30, 2020 by
amarkpayne
•
Draft
Forbid intra_H_migration from 1st and 2nd neighbors of a 7-membered ring from the far H site
#405
opened May 1, 2020 by
alongd
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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
•
Draft
Add in B3LYP-D3BJ/def2-TZVP data to the reference species database
Status: Under Revision
#413
opened May 12, 2020 by
amarkpayne
•
Draft
Update atom enthalpies for H, C, N, O, F, Cl, Br, I with data from ATcT
Status: Discussion Needed
Twin RMG-Py PR
#416
opened May 15, 2020 by
cgrambow
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New BACs and new data for reference species
Status: Review Needed
#421
opened May 25, 2020 by
cgrambow
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Jeehyun 060220/Tranter et al 2010 phenyl radical recombination kinetic database
#425
opened Jun 2, 2020 by
jeehyunatrmg
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Add new training reactions to Cyclic_Ether_Formation
#480
opened May 14, 2021 by
xiaoruiDong
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Tree Generation for Cyclic Ether Formation
Status: Review Needed
#487
opened Jun 7, 2021 by
xiaoruiDong
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WIP - Cathub kinetics
Status: WIP
Topic: Catalysis
Topic: Kinetics
Twin RMG-Py PR
#499
opened Jun 23, 2021 by
davidfarinajr
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