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ReactionMechanismGenerator / RMG-database Public

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Update CCSD(T)-F12 AECs and BACs#508

Merged

xiaoruiDong merged 6 commits into

masterReactionMechanismGenerator/RMG-database:masterfrom

update_ccsdtf12ReactionMechanismGenerator/RMG-database:update_ccsdtf12Copy head branch name to clipboard

Jul 29, 2021

Conversation Commits6 (6)Checks Files changed

Merged

Update CCSD(T)-F12 AECs and BACs#508
xiaoruiDong merged 6 commits into
masterfrom
update_ccsdtf12

Commits

Commits on Jul 29, 2021

CCSD(T)-F12 DZ: Update AEC
kspieks
committed
CCSD(T)-F12 DZ: Add BACs for composite LoT with ωB97X-D3/def2-TZVP
kspieks
committed
CCSD(T)-F12 DZ: Update ref database with H298 values from composite LoT
kspieks
committed
CCSD(T)-F12 TZ: Update AEC
kspieks
committed
CCSD(T)-F12 TZ: Add BACs for composite LoT with ωB97X-D3/def2-TZVP
kspieks
committed
CCSD(T)-F12 TZ: Update ref database with H298 values from composite LoT
kspieks
committed

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