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 | PM3 | c1ov |
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composite | G1 | c1e c2e |
G2MP2 | c1e c2e | |
G2 | c1e c2e | |
G3 | c1e c2e | |
G3B3 | c1e c2e | |
G4 | c1e c2e | |
CBS-Q | c1e c2e |
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
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hartree fock | HF | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |
density functional | LSDA | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | |||
BLYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov | c1ov c2ov | c1ov c2ov | ||||
B1B95 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | ||||
B3LYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | |||
B3LYPultrafine | c2ov | c1ov c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c1ov c2ov | |||||||||||
B3PW91 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | |||||
mPW1PW91 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | |||
M06-2X | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||
PBEPBE | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | |||
PBEPBEultrafine | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | |||||||||||
PBE1PBE | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c1ov c2ov | c1ov c2ov | |||||
HSEh1PBE | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
TPSSh | c2ov | c2ov | c2ov | c1ov c2ov | c2ov | c1ov c2ov | c2ov | c1ov | c2ov | c2ov | c1ov c2ov | c2ov | c2ov | ||||||||
wB97X-D | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||||||||||||
B97D3 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | ||
MP2=FULL | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | |||
MP3 | c1ov c2ov | c1o c2ov | c2ov | c2ov | c2ov | ||||||||||||||||
MP3=FULL | c1ov c2ov | c1ov c2ov | c2ov | c2ov | c2ov | ||||||||||||||||
MP4 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c2ov | c1ov c2ov | c2ov | c2ov | c1ov | ||||||||||||
MP4=FULL | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | ||||||||||||||
B2PLYP | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c1ov c2ov | c2ov | c2ov | ||||
B2PLYP=FULL | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | ||||||
B2PLYP=FULLultrafine | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||||||||||||||||
Configuration interaction | CID | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||||||||||||||
CISD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | |||
QCISD(T) | c1o c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o c2ov | c1ov | c1ov c2ov | c1ov c2ov | ||||||||||||
QCISD(T)=FULL | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | |||||||||||||||
Coupled Cluster | CCD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | |||
CCSD | c1ov c2ov | c2ov | c2ov | c1ov c2ov | c1ov c2ov | c2ov | c2ov | c1ov | c1ov c2ov | c1ov c2ov | |||||||||||
CCSD=FULL | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | ||||||||||||||
CCSD(T) | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov | c1ov c2ov | c1ov c2ov | ||||||||||||
CCSD(T)=FULL | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1o c2o | ||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
density functional | B3LYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
PBEPBE | c1ov c2ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
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hartree fock | HF | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 |
density functional | B3LYP | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 |
wB97X-D | s1c1t1 | s1c1t1 | ||||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 | |
B2PLYP | s1c1t1 | |||||
Coupled Cluster | CCSD | s1c1t1 | s1c1t1 | |||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ |