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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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composite | G1 | e |
---|---|---|
G2MP2 | e | |
G2 | e | |
G3 | e | |
G3B3 | e | |
G3MP2 | e | |
G4 | e | |
CBS-Q | e |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov |
density functional | LSDA | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
BLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
B1B95 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
B3LYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ||
B3LYPultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||
B3PW91 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
mPW1PW91 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
M06-2X | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
PBEPBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
PBEPBEultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||
PBE1PBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
HSEh1PBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
TPSSh | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
wB97X-D | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
B97D3 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
MP2=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
MP3 | ov | ov | ov | ov | ov | ov | ||||||||||||||
MP3=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | |||||
MP4 | ov | ov | ov | ov | ov | ov | ov | ov | dnf | |||||||||||
MP4=FULL | o | o | o | ov | ov | |||||||||||||||
B2PLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
B2PLYP=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
B2PLYP=FULLultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
Configuration interaction | CID | ov | ov | ov | ov | ov | o | ov | o | |||||||||||
CISD | ov | ov | ov | ov | ov | ov | ov | dnf | ||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | o | o | ||||
QCISD(T) | ov | ov | ov | ov | ov | o | ov | |||||||||||||
QCISD(T)=FULL | ov | ov | ov | o | o | |||||||||||||||
Coupled Cluster | CCD | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | o | ov | |||||
CCSD | ov | ov | ov | ov | ov | ov | o | ov | ov | o | ov | |||||||||
CCSD=FULL | ov | ov | ov | ov | ov | ov | ov | dnf | ||||||||||||
CCSD(T) | ov | ov | o | ov | ov | ov | o | ov | ov | ov | ||||||||||
CCSD(T)=FULL | ov | dnf | ov | ov | o | ov | dnf | |||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | ov | ov | ov | ov | ov | ov | ov | ||
density functional | LSDA | ov | ||||||||
BLYP | ov | |||||||||
B1B95 | ov | |||||||||
B3LYP | ov | ov | ov | ov | ov | ov | ov | |||
B3LYPultrafine | ov | |||||||||
B3PW91 | ov | |||||||||
mPW1PW91 | ov | |||||||||
PBEPBE | ov | |||||||||
PBEPBEultrafine | ov | |||||||||
PBE1PBE | ov | |||||||||
HSEh1PBE | ov | |||||||||
TPSSh | ov | |||||||||
wB97X-D | ov | ov | ov | ov | ov | ov | ov | |||
B97D3 | ov | |||||||||
Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov | ||
MP2=FULL | ov | |||||||||
MP3 | ov | |||||||||
MP3=FULL | o | |||||||||
MP4 | o | |||||||||
MP4=FULL | dnf | |||||||||
B2PLYP | ov | |||||||||
B2PLYP=FULL | ov | |||||||||
B2PLYP=FULLultrafine | ov | |||||||||
Configuration interaction | CID | o | ||||||||
CISD | ov | |||||||||
Quadratic configuration interaction | QCISD | o | ||||||||
QCISD(T) | ov | |||||||||
QCISD(T)=FULL | o | |||||||||
Coupled Cluster | CCD | o | ||||||||
CCSD | ov | |||||||||
CCSD=FULL | ov | |||||||||
CCSD(T) | ov | |||||||||
CCSD(T)=FULL | o |
aug-cc-pVTZ | ||
---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | e |
Coupled Cluster | CCSD// MP2FC/6-31G* | e |
CCSD(T)// MP2FC/6-31G* | e |
semi-empirical | AM1 | s1c1t1 |
---|---|---|
PM3 | s1c1t1 |
3-21G | 6-31G* | 6-31+G** | ||
---|---|---|---|---|
hartree fock | HF | s1c1t1 | s1c1t1 | s1c1t1 |
density functional | B3LYP | s1c1t1 | s1c1t1 | s1c1t1 |
3-21G | 6-31G* | 6-31+G** | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | |
3-21G | 6-31G* | 6-31+G** |