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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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semi-empirical | AM1 | c1o |
---|---|---|
PM3 | c1o | |
composite | G1 | c1e |
G2MP2 | c1e | |
G2 | c1e | |
G3 | c1e | |
G3B3 | c1e | |
G4 | c1e | |
CBS-Q | c1e |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1o | c1o | c1o | c1o | c1o c2ov | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o |
density functional | LSDA | c1o | ||||||||||||||||
BLYP | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
B1B95 | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
B3LYP | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
B3LYPultrafine | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |||||
B3PW91 | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
mPW1PW91 | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
M06-2X | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
PBEPBE | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
PBEPBEultrafine | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |||||
PBE1PBE | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
HSEh1PBE | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
TPSSh | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
wB97X-D | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
B97D3 | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
Moller Plesset perturbation | MP2 | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c2ov | c1o | c1o | c1o |
MP2=FULL | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
MP3 | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |||||||||||
MP3=FULL | c1o | c1o | c1o | |||||||||||||||
MP4 | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | ||||||||||
MP4=FULL | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |||||||||
B2PLYP | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o c2ov | c1o | |
B2PLYP=FULL | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
B2PLYP=FULLultrafine | c1o | c1o | c1o | c1o | c1ov | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1ov | c1ov | c1o | c1ov | c1o | |
Configuration interaction | CID | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | ||||||||
CISD | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
Quadratic configuration interaction | QCISD | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
QCISD(T) | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | ||||||||||
QCISD(T)=FULL | c1o | c1o | c1o | c1o | c1o | c1o | ||||||||||||
Coupled Cluster | CCD | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |
CCSD | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | ||||||
CCSD=FULL | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |||||||||
CCSD(T) | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |||||
CCSD(T)=FULL | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1o | c1o | c1o | c1o | c1o | c1o | c1o | ||
density functional | BLYP | c1o | ||||||||
B1B95 | c1o | |||||||||
B3LYP | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |||
B3LYPultrafine | c1o | |||||||||
B3PW91 | c1o | |||||||||
mPW1PW91 | c1o | |||||||||
M06-2X | c1o | |||||||||
PBEPBE | c1o | |||||||||
PBEPBEultrafine | c1o | |||||||||
PBE1PBE | c1o | |||||||||
HSEh1PBE | c1o | |||||||||
TPSSh | c1o | |||||||||
wB97X-D | c1o | c1o | c1o | c1o | c1o | c1o | c1o | |||
B97D3 | c1o | |||||||||
Moller Plesset perturbation | MP2 | c1o | c1o | c1o | c1o | c1o | c1o | c1o | ||
MP2=FULL | c1o | |||||||||
MP3 | c1o | |||||||||
MP4 | c1o | |||||||||
MP4=FULL | c1o | |||||||||
B2PLYP | c1o | |||||||||
B2PLYP=FULL | c1o | |||||||||
B2PLYP=FULLultrafine | c1o | |||||||||
Configuration interaction | CID | c1o | ||||||||
CISD | c1o | |||||||||
Quadratic configuration interaction | QCISD | c1o | ||||||||
QCISD(T) | c1o | |||||||||
QCISD(T)=FULL | c1o | |||||||||
Coupled Cluster | CCD | c1o | ||||||||
CCSD | c1o | |||||||||
CCSD=FULL | c1o | |||||||||
CCSD(T) | c1o | |||||||||
CCSD(T)=FULL | c1o |
6-31G* | cc-pVTZ | aug-cc-pVTZ | aug-cc-pCVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | s1c1t1 | s1c1t1 | ||
density functional | B3LYP | s1c1t1 | s1c1t1 | ||
wB97X-D | s1c1t1 | s1c1t1 | s1c1t1 | ||
B97D3 | s1c1t1 | s1c1t1 | |||
6-31G* | cc-pVTZ | aug-cc-pVTZ | aug-cc-pCVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | s1c1t1 | |
MP2=FULL | s1c1t1 | ||||
B2PLYP | s1c1t1 | ||||
Coupled Cluster | CCSD | s1c1t1 | s1c1t1 | ||
6-31G* | cc-pVTZ | aug-cc-pVTZ | aug-cc-pCVTZ |