|   | 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 | |
| semi-empirical | AM1 | c1o c2o | 
|---|---|---|
| PM3 | c1ov c2o | |
| composite | G1 | c1e c2e | 
| G2MP2 | c1e c2e | |
| G2 | c1e c2e | |
| G3 | c1e c2e | |
| G3B3 | c1e c2e | |
| G3MP2 | c1e | |
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov | c1ov | 
| density functional | LSDA | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
| BLYP | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov | ||||
| B1B95 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | ||||
| B3LYP | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c2o | c1ov | ||
| B3LYPultrafine | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c1ov c2o | |||||||||
| B3PW91 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | ||||
| mPW1PW91 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov | ||||
| M06-2X | c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c2o | c2o | c1ov c2o | c1ov c2ov | c2o | c2o | c1ov c2o | c2o | c1ov c2o | |||||
| PBEPBE | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | ||||
| PBEPBEultrafine | c2o | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||
| PBE1PBE | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||
| HSEh1PBE | c2o | c1ov c2o | c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2o | |||||
| TPSSh | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c1ov c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2o | c2o | c2o | |||
| wB97X-D | c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c2o | c1ov c2o | c2o | |||
| B97D3 | c2o | c1ov c2o | c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c1ov c2o | c2o | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c2o | c1ov | |
| MP2=FULL | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c2o | c1ov c2o | c1ov c2o | c2o | c2o | c1ov c2o | c2o | c1ov | ||
| MP3 | c1ov c2o | c1ov c2o | c2o | c2o | c2o | c2o | |||||||||||||||
| MP3=FULL | c2o | c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||||
| MP4 | c1ov c2o | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||||||||||
| MP4=FULL | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||||||
| B2PLYP | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2o | c2o | c1ov c2o | c2o | c1ov c2o | |||||
| B2PLYP=FULL | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||
| B2PLYP=FULLultrafine | c2o | c2o | c2o | c2o | c1ov c2ov | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c1ov c2ov | c1ov c2ov | c2o | c1ov c2ov | |||||
| Configuration interaction | CID | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov c2o | c2o | c1ov c2o | c2o | ||||||||||
| CISD | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov c2o | c2o | c1ov c2o | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | |||||
| QCISD(T) | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||||||||||||
| QCISD(T)=FULL | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||||||
| Coupled Cluster | CCD | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2o | c2o | |||||
| CCSD | c1ov c2o | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2o | c2o | c1ov c2o | c2o | c1o c2o | |||||||||
| CCSD=FULL | c1ov c2o | c1ov c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2o | c1o c2o | ||||||||||||
| CCSD(T) | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||||||||||
| CCSD(T)=FULL | c2o | c2o | c2o | c2o | c2o | c2o | c2o | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | ||
| density functional | LSDA | c2o | ||||||||
| BLYP | c2o | |||||||||
| B1B95 | c1ov | c1ov | c2o | |||||||
| B3LYP | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | |||
| B3LYPultrafine | c2o | |||||||||
| B3PW91 | c2o | |||||||||
| mPW1PW91 | c2o | |||||||||
| M06-2X | c2o | |||||||||
| PBEPBE | c1ov c2o | |||||||||
| PBEPBEultrafine | c2o | |||||||||
| PBE1PBE | c2o | |||||||||
| HSEh1PBE | c2o | |||||||||
| TPSSh | c2o | |||||||||
| wB97X-D | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||
| B97D3 | c2o | |||||||||
| Moller Plesset perturbation | MP2 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | ||
| MP2=FULL | c2o | |||||||||
| MP3 | c2o | |||||||||
| MP3=FULL | c2o | |||||||||
| MP4 | c2o | |||||||||
| MP4=FULL | c2o | |||||||||
| B2PLYP | c2o | |||||||||
| B2PLYP=FULL | c2o | |||||||||
| B2PLYP=FULLultrafine | c2o | |||||||||
| Configuration interaction | CID | c2o | ||||||||
| CISD | c2o | |||||||||
| Quadratic configuration interaction | QCISD | c2o | ||||||||
| QCISD(T) | c2o | |||||||||
| QCISD(T)=FULL | c2o | |||||||||
| Coupled Cluster | CCD | c2o | ||||||||
| CCSD | c2o | |||||||||
| CCSD=FULL | c2o | |||||||||
| CCSD(T) | c2o | |||||||||
| CCSD(T)=FULL | c2o | 
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | c1e | c1e | c1e | c1e | c1e | c1e | 
| MP2FC// B3LYP/6-31G* | c1e | c1e | c1e | c1e | c1e | c1e | |
| MP2FC// MP2FC/6-31G* | c1e | c1e | c1e | c1e | c1e | ||
| MP4// HF/6-31G* | c1e | c1e | c1e | c1e | |||
| MP4// B3LYP/6-31G* | c1e | c1e | c1e | ||||
| MP4// MP2/6-31G* | c1e | c1e | |||||
| Coupled Cluster | CCSD// HF/6-31G* | c1e | c1e | c1e | c1e | c1e | |
| CCSD(T)// HF/6-31G* | c1e | c1e | c1e | c1e | c1e | ||
| CCSD// B3LYP/6-31G* | c1e | c1e | c1e | c1e | |||
| CCSD(T)// B3LYP/6-31G* | c1e | c1e | c1e | c1e | |||
| CCSD(T)//B3LYP/6-31G(2df,p) | c1e | c1e | |||||
| CCSD// MP2FC/6-31G* | c1e | c1e | c1e | c1e | c1e | ||
| CCSD(T)// MP2FC/6-31G* | c1e | c1e | c1e | c1e | c1e | 
| 6-31G* | cc-pVTZ | aug-cc-pVTZ | ||
|---|---|---|---|---|
| hartree fock | HF | s1c1t1 | s1c1t1 | |
| density functional | B3LYP | s1c1t1 | s1c1t1 | |
| 6-31G* | cc-pVTZ | aug-cc-pVTZ |