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Basis set | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | ||
---|---|---|---|---|---|---|---|---|---|---|
STO-nG | H-Xe | H-Ne | H-Xe | H-I | ||||||
3-21G | H-Xe (+) | H-Ar | H-Te | H-Xe | H-Xe | |||||
6-21G | H-Cl (*,**) | H-Ar | H-Zn | |||||||
4-31G | H-Ne (*,**) | H-Ne, P-Cl | H-Cl | |||||||
6-31G | H-Kr (*,**,+,++) | H-Ar (*) | H-Kr | H-Ca | ||||||
6-311G | H-Kr (*,**,+,++) | H-Ar, Ga-Kr (*,**) | H-Ne | H-I | ||||||
D95 | H-Cl (without Na and Mg;*,**,+,++) | H-Al | H-Cl | |||||||
D95V | H-Ne (*,**,+,++) | H,Li, Be-Ne, Al-Cl, K-Kr | ||||||||
LanL2DZ | H, Li-La, Hf-Bi | K-Au | H, Li-La, Hf-Bi | |||||||
(aug-)cc-pVDZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | (H-Hg), | H-HgKr( | H-Li, Be-Ne, Na-Ar, K-Ca | -Kr), H-Kr | |||||
(aug-)cc-pVTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | (H-Hg), | H-HgKr | H-Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn | (H-Kr), H-Kr | |||||
(aug-)cc-pVQZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | (H-Hg), | H-HgKr | (H-Kr), Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn | H-Kr | |||||
(aug-)cc-pV5Z | (H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr | (H-Hg), | H-HgKr | (H-Li, Be-Ne, Na-Ar, K-Ca | H-Kr | |||||
(aug-)cc-pV6Z | (H, B-O),H, B-KrNe | H-Li, Be-Ne, Na-Ar, K-Ca | H-Ar | |||||||
(aug-)cc-pV6ZpCVDZ | (H, B-O),H, B-Ne-Kr | H-Kr | H-Ar | Li-Ar | ||||||
(aug-)cc-pCVTZ | H-Kr | H-Kr | H-Ar | Li-Ar | ||||||
(aug-)cc-pCVQZ | H-Kr | H-Kr | H-Ar | Li-Ar | ||||||
(aug-)cc-pCV5Z | H-Kr | H-Kr | H-Ne | B-Ar | ||||||
(aug-)cc-pCV6Z | H-Ar | B-Ar | ||||||||
SV and SVP | H-Kr | H-Kr | H-Kr | H-Kr | ||||||
TZV and TZVP | H-Kr | H-Kr | H-Kr | H, Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn | H-Kr | |||||
QZVP | H-La, Hf-Rn | H-Kr | H-Kr | |||||||
def2-SV/SVP | H-La, Hf-Rn | H-Rn | H-Rn | H-Rn | ||||||
def2-TZVP/TZVPP | H-La, Hf-Rn | H-Rn | H-Rn | H-Rn | ||||||
def2-QZVP/QZVPP | H-La, Hf-Rn | H-Rn | H-Rn | H-Rn | ||||||
EPR-II, EPR-III | H, B, C, N, O, F | |||||||||
def2-SVPD | H-Rn | H-Rn | H-Rn | |||||||
def2-TZVPD/TZVPPD | H-Rn | H-Rn | H-Rn | |||||||
def2-QZVPD/QZVPPD | H-Rn | H-Rn | H-Rn |