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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 |