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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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Experimental bond length is 1.083 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.098 |
|---|---|---|
| PM6 | 1.095 | |
| composite | G2 | 1.076 |
| G3 | 1.075 | |
| G3B3 | 1.088 | |
| G4 | 1.087 | |
| CBS-Q | 1.078 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.084 | 1.070 | 1.070 | 1.070 | 1.075 | 1.076 | 1.076 | 1.075 | 1.076 | 1.076 | 1.074 | 1.074 | 1.083 | 1.074 | 1.073 | 1.081 | 1.073 | 1.073 |
| density functional | BLYP | 1.106 | 1.090 | 1.090 | 1.092 | 1.096 | 1.094 | 1.094 | 1.092 | 1.091 | 1.093 | 1.102 | 1.089 | 1.097 | |||||
| B1B95 | 1.096 | 1.081 | 1.081 | 1.082 | 1.085 | 1.085 | 1.085 | 1.084 | 1.083 | 1.084 | 1.092 | 1.080 | 1.088 | ||||||
| B3LYP | 1.099 | 1.083 | 1.083 | 1.084 | 1.088 | 1.087 | 1.087 | 1.085 | 1.086 | 1.082 | 1.083 | 1.095 | 1.082 | 1.091 | 1.082 | ||||
| B3LYPultrafine | 1.088 | 1.087 | 1.082 | 1.082 | |||||||||||||||
| B3PW91 | 1.084 | 1.084 | 1.084 | 1.088 | 1.087 | 1.087 | 1.086 | 1.087 | 1.094 | 1.084 | 1.091 | ||||||||
| mPW1PW91 | 1.082 | 1.082 | 1.086 | 1.086 | 1.085 | 1.084 | 1.084 | 1.085 | 1.093 | 1.082 | 1.089 | ||||||||
| M06-2X | 1.081 | 1.086 | 1.081 | ||||||||||||||||
| PBEPBE | 1.092 | 1.096 | 1.095 | 1.095 | 1.093 | 1.093 | 1.094 | 1.091 | 1.102 | 1.091 | 1.091 | ||||||||
| PBEPBEultrafine | 1.096 | ||||||||||||||||||
| PBE1PBE | 1.087 | ||||||||||||||||||
| HSEh1PBE | 1.083 | 1.087 | 1.087 | 1.083 | |||||||||||||||
| TPSSh | 1.088 | 1.087 | 1.087 | 1.084 | |||||||||||||||
| wB97X-D | 1.083 | 1.087 | 1.086 | 1.085 | 1.084 | 1.086 | 1.082 | 1.082 | |||||||||||
| B97D3 | 1.089 | 1.093 | 1.091 | 1.089 | 1.087 | 1.088 | 1.087 | 1.087 | 1.087 | ||||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.082 | 1.082 | 1.085 | 1.086 | 1.081 | 1.081 | 1.085 | 1.084 | 1.082 | 1.080 | 1.094 | 1.079 | 1.091 | |||||
| MP2=FULL | 1.081 | 1.085 | 1.080 | 1.079 | 1.083 | 1.093 | |||||||||||||
| MP3 | 1.085 | 1.081 | |||||||||||||||||
| MP3=FULL | 1.086 | 1.080 | |||||||||||||||||
| MP4 | 1.089 | ||||||||||||||||||
| B2PLYP | 1.085 | 1.081 | |||||||||||||||||
| B2PLYP=FULLultrafine | 1.085 | 1.092 | 1.079 | 1.079 | |||||||||||||||
| Configuration interaction | CID | 1.082 | |||||||||||||||||
| CISD | 1.080 | 1.082 | 1.077 | ||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.086 | 1.088 | 1.082 | 1.082 | 1.087 | 1.086 | 1.096 | |||||||||||
| QCISD(T) | 2.220 | 1.088 | |||||||||||||||||
| Coupled Cluster | CCD | 1.087 | 1.095 | ||||||||||||||||
| CCSD | 1.088 | ||||||||||||||||||
| CCSD(T) | 1.089 | 1.083 | |||||||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.077 | 1.082 | 1.073 | 1.078 | 1.071 | 1.071 | 1.073 | ||
| density functional | B1B95 | 1.091 | 1.094 | |||||||
| B3LYP | 1.092 | 1.095 | 1.086 | 1.089 | 1.086 | 1.086 | 1.083 | |||
| PBEPBE | 1.091 | |||||||||
| Moller Plesset perturbation | MP2 | 1.098 | 1.095 | 1.089 | 1.086 | 1.091 | 1.091 | 1.080 |