New BACs and new data for reference species#421

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cgrambow wants to merge 76 commits intomainfrom

bacs_and_enthalpies

Commits on May 27, 2020

Add frequency scale factor for B3LYP-D3BJ/def2-TZVP
Colin Grambow
committed
Add frequency scale factor for wB97M-V/def2-TZVP
Colin Grambow
committed
Update wB97M-V/dev2-TZVPD enthalpies

amarkpayne
authored and
Colin Grambow
committed
Add wB97X-D/def2-TZVP calculations

amarkpayne
authored and
Colin Grambow
committed

Commits on May 28, 2020

Add B3LYP-D3BJ/def2-TZVP calculations

amarkpayne
authored and
Colin Grambow
committed
Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP calculations

amarkpayne
authored and
Colin Grambow
committed
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations

amarkpayne
authored and
Colin Grambow
committed
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations

amarkpayne
authored and
Colin Grambow
committed
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations
Colin Grambow
committed
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations
Colin Grambow
committed
Add wB97M-V/def2-TZVP calculations
Colin Grambow
committed
Add wB97M-V/def2-TZVPD BACs
Colin Grambow
committed
Add wB97X-D/def2-TZVP BACs
Colin Grambow
committed
Add B3LYP-D3BJ/def2-TZVP BACs
Colin Grambow
committed
Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP BACs
Colin Grambow
committed
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs
Colin Grambow
committed
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs
Colin Grambow
committed
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs
Colin Grambow
committed
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs
Colin Grambow
committed
Add wB97M-V/def2-TZVP BACs
Colin Grambow
committed
Update atom enthalpies for H, C, N, O, F, Cl, Br, I with data from ATcT
Colin Grambow
committed
Add new fitted atom energies
Colin Grambow
committed

Commits on Jun 5, 2020

Add DLPNO-CCSD(T)/def2-TZVP//wb97xd/def2-SVP BACs
dranasinghe
committed

Commits on Sep 10, 2020

add psi4 b3lyp g-31g(d,p)
dranasinghe
committed

Commits on Sep 12, 2020

dranasinghe
committed

Commits on Sep 16, 2020

Add frequency scale factor for B3LYP-D3BJ/def2-TZVP

Colin Grambow
authored and
dranasinghe
committed
Add frequency scale factor for wB97M-V/def2-TZVP

Colin Grambow
authored and
dranasinghe
committed
Update wB97M-V/dev2-TZVPD enthalpies

amarkpayne
authored and
dranasinghe
committed
Add wB97X-D/def2-TZVP calculations

amarkpayne
authored and
dranasinghe
committed
Add B3LYP-D3BJ/def2-TZVP calculations

amarkpayne
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP calculations

amarkpayne
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations

amarkpayne
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations

amarkpayne
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations

Colin Grambow
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations

Colin Grambow
authored and
dranasinghe
committed
Add wB97M-V/def2-TZVP calculations

Colin Grambow
authored and
dranasinghe
committed
Add wB97M-V/def2-TZVPD BACs

Colin Grambow
authored and
dranasinghe
committed
Add wB97X-D/def2-TZVP BACs

Colin Grambow
authored and
dranasinghe
committed
Add B3LYP-D3BJ/def2-TZVP BACs

Colin Grambow
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP BACs

Colin Grambow
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs

Colin Grambow
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs

Colin Grambow
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs

Colin Grambow
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs

Colin Grambow
authored and
dranasinghe
committed
Add wB97M-V/def2-TZVP BACs

Colin Grambow
authored and
dranasinghe
committed
Update atom enthalpies for H, C, N, O, F, Cl, Br, I with data from ATcT

Colin Grambow
authored and
dranasinghe
committed
Add new fitted atom energies

Colin Grambow
authored and
dranasinghe
committed
Add DLPNO-CCSD(T)/def2-TZVP//wb97xd/def2-SVP BACs
dranasinghe
committed
add psi4 b3lyp g-31g(d,p)
dranasinghe
committed
duplicated b3lyp/6-31G atom energies for Orca
dranasinghe
committed

Commits on Dec 3, 2020

Merge remote-tracking branch 'origin/bacs_and_enthalpies' into bacs_and_enthalpies
dranasinghe
committed

Commits on Dec 4, 2020

Commits on Dec 5, 2020

Commits on Dec 6, 2020