| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Resources > Info on Results > Calculations Done > One molecule | |
| 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-pVDZ | 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 | ov |
| density functional | LSDA | 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 | ov | ov | |||
| B1B95 | ov | ov | 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 | ov | ov | ov | |
| B3LYPultrafine | ov | ov | 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 | ov | ov | |||
| mPW1PW91 | ov | ov | 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 | ov | ov | |||
| PBEPBE | ov | ov | 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 | ov | ov | |||||||
| PBE1PBE | ov | ov | 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 | ov | ov | |||
| TPSSh | ov | ov | ov | ov | 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 | ov | ov | ov | ov | |
| B97D3 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | 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-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | ov | ov | ov | ov | 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 | ov | ov | ov | ov | |
| MP3 | ov | ov | ov | ov | ov | ||||||||||||||||
| MP3=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
| MP4 | ov | ov | ov | ov | ov | ov | ov | ov | |||||||||||||
| MP4=FULL | ov | ov | ov | ov | ov | ov | ov | ||||||||||||||
| B2PLYP | ov | ov | 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 | ov | ov | |||
| B2PLYP=FULLultrafine | ov | ov | |||||||||||||||||||
| Configuration interaction | CID | ov | ov | ov | ov | ov | |||||||||||||||
| CISD | 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-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
| QCISD(T) | ov | ov | ov | ov | ov | ov | ov | ||||||||||||||
| QCISD(T)=FULL | ov | ov | ov | ov | o | ov | ov | o | |||||||||||||
| QCISD(TQ)=FULL | ov | ov | ov | ov | |||||||||||||||||
| Coupled Cluster | CCD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
| CCSD | ov | ov | ov | ov | ov | ov | ov | ||||||||||||||
| CCSD=FULL | ov | ov | ov | o | ov | ov | |||||||||||||||
| CCSD(T) | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | |||||||||||
| CCSD(T)=FULL | ov | ov | ov | ov | ov | ov | ov | o | |||||||||||||
| 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-pVDZ | 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 | BLYP | ov | ||||||||
| B1B95 | ov | |||||||||
| B3LYP | ov | ov | ov | ov | ov | ov | ov | |||
| B3LYPultrafine | ov | |||||||||
| B3PW91 | ov | |||||||||
| mPW1PW91 | ov | |||||||||
| M06-2X | 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 | |||||||||
| B2PLYP | ov | |||||||||
| B2PLYP=FULL | ov |
| cc-pVTZ | aug-cc-pVTZ | ||
|---|---|---|---|
| Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | e | |
| MP2FC// MP2FC/6-31G* | e | ||
| Coupled Cluster | CCSD(T)// B3LYP/6-31G* | e | |
| CCSD// MP2FC/6-31G* | e | ||
| CCSD(T)// MP2FC/6-31G* | e |
| semi-empirical | AM1 | s1c1t1 |
|---|
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | aug-cc-pCVTZ | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 | ||
| density functional | B3LYP | s1c1t1 | s1c1t1 | s1c1t1 | |||
| wB97X-D | s1c1t1 | s1c1t1 | |||||
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | aug-cc-pCVTZ | ||
| Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 | ||
| MP2=FULL | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 | |||
| Coupled Cluster | CCD | s1c1t1 | |||||
| CCSD | s1c1t1 | s1c1t1 | s1c1t1 | ||||
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | aug-cc-pCVTZ |