Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G1 | s1c2e |
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G2MP2 | s1c2e | |
G2 | s1c2e | |
G3 | s1c2e | |
G3B3 | s1c1e s1c2e | |
G4 | s1c1e s1c2e | |
CBS-Q | s1c2e |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
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hartree fock | HF | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s2c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2o | s1c1ov s1c2o | s1c1ov s1c2o | s1c1ov | |
ROHF | s1c1ov | ||||||||||||||||||||||
density functional | LSDA | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | ||||
BLYP | s1c1ov s1c2ov | s1c1ov s1c2o | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2o | ||||||
B1B95 | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2o | s1c1o s1c2o | s1c1o s1c2o | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2o | s1c1dnf s1c2o | s1c1o s1c2o | s1c1dnf s1c2o | s1c1o s1c2o | s1c1o s1c2o | ||||||
B3LYP | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2o | s1c1ov s1c2ov | |||
B3LYPultrafine | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | ||||||||||
B3PW91 | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||||
mPW1PW91 | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||
M06-2X | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2o | s1c1ov s1c2ov | ||||
PBEPBE | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2o | s1c1o s1c2o | s1c1o s1c2o | |||||
PBEPBEultrafine | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2o | s1c1o s1c2o | s1c1o s1c2o | ||||||||||
PBE1PBE | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2o | s1c1o s1c2o | s1c1o s1c2o | ||||||
HSEh1PBE | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||
TPSSh | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | ||||||||
wB97X-D | s1c1ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2o | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2o | s1c1ov s1c2ov | |||||||||||||||
B97D3 | s1c1ov s1c2o | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | ||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||
MP2=FULL | s1c1ov s1c2ov | s1c1ov s1c2o | s1c1o s1c2ov | s1c1ov s1c2o | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2o | s1c1o s1c2ov | s1c1o s1c2ov | |||
MP3 | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||||||||||||
MP3=FULL | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||||||||||||
MP4 | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | ||||||||||||
MP4=FULL | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||||||||||
B2PLYP | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||
B2PLYP=FULL | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | |||||
B2PLYP=FULLultrafine | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | |||||||||||||||||||
Configuration interaction | CID | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | ||||||||||||||
CISD | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||
QCISD(T) | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | ||||||||||||||
QCISD(T)=FULL | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c2ov | ||||||||||||||
QCISD(TQ) | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2o | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2o | s1c1o | s1c1o s1c2o | s1c1o s1c2ov | ||||||||||||
QCISD(TQ)=FULL | s1c1o s1c2ov | s1c1ov | s1c1o s1c2ov | s1c1ov s1c2o | s1c1dnf s1c2o | s1c1o s1c2ov | s1c1o s1c2o | s1c1o s1c2ov | s1c1o | s1c1o s1c2o | |||||||||||||
Coupled Cluster | CCD | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2o | s1c1o s1c2ov | |||||
CCSD | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||||||||
CCSD=FULL | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | |||||||||||
CCSD(T) | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | ||||||||||||
CCSD(T)=FULL | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | 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 | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2o | ||
density functional | B3LYP | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | s1c1ov s1c2ov | ||
PBEPBE | s1c1o s1c2ov | |||||||||
Moller Plesset perturbation | MP2 | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1ov s1c2ov | s1c1o s1c2ov | s1c1o s1c2ov |