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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 1.063 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.061 |
|---|---|---|
| PM3 | 1.064 | |
| composite | G2 | 1.057 |
| G3 | 1.057 | |
| G3B3 | 1.067 | |
| G4 | 1.062 | |
| CBS-Q | 1.060 |
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.065 | 1.051 | 1.051 | 1.053 | 1.057 | 1.057 | 1.057 | 1.056 | 1.055 | 1.055 | 1.055 | 1.054 | 1.055 | 1.064 | 1.054 | 1.054 | 1.063 | 1.054 | 1.054 | 1.066 | 1.062 | 1.054 | ||
| density functional | LSDA | 1.073 | 1.073 | 1.073 | 1.072 | 1.073 | 1.072 | ||||||||||||||||||
| BLYP | 1.088 | 1.069 | 1.069 | 1.071 | 1.073 | 1.071 | 1.072 | 1.070 | 1.068 | 1.067 | 1.068 | 1.067 | 1.068 | 1.078 | 1.067 | 1.067 | 1.076 | 1.067 | 1.067 | 1.075 | 1.067 | ||||
| B1B95 | 1.079 | 1.061 | 1.061 | 1.063 | 1.066 | 1.066 | 1.065 | 1.063 | 1.062 | 1.062 | 1.062 | 1.061 | 1.062 | 1.071 | 1.061 | 1.061 | 1.069 | 1.061 | 1.061 | 1.068 | 1.061 | ||||
| B3LYP | 1.081 | 1.062 | 1.062 | 1.065 | 1.067 | 1.066 | 1.066 | 1.065 | 1.063 | 1.062 | 1.062 | 1.062 | 1.063 | 1.072 | 1.062 | 1.061 | 1.071 | 1.062 | 1.061 | 1.076 | 1.070 | 1.062 | |||
| B3LYPultrafine | 1.081 | 1.062 | 1.062 | 1.065 | 1.067 | 1.066 | 1.066 | 1.065 | 1.063 | 1.062 | 1.062 | 1.062 | 1.063 | 1.072 | 1.062 | 1.062 | 1.071 | 1.062 | 1.062 | 1.070 | 1.062 | ||||
| B3PW91 | 1.081 | 1.064 | 1.064 | 1.065 | 1.067 | 1.067 | 1.067 | 1.066 | 1.064 | 1.064 | 1.064 | 1.064 | 1.064 | 1.073 | 1.064 | 1.063 | 1.072 | 1.063 | 1.064 | 1.071 | 1.063 | ||||
| mPW1PW91 | 1.079 | 1.062 | 1.062 | 1.064 | 1.066 | 1.065 | 1.066 | 1.064 | 1.063 | 1.063 | 1.063 | 1.062 | 1.063 | 1.071 | 1.062 | 1.062 | 1.070 | 1.062 | 1.062 | 1.070 | 1.062 | ||||
| M06-2X | 1.078 | 1.062 | 1.062 | 1.065 | 1.067 | 1.067 | 1.067 | 1.065 | 1.064 | 1.063 | 1.064 | 1.063 | 1.064 | 1.073 | 1.063 | 1.062 | 1.071 | 1.063 | 1.062 | 1.070 | 1.063 | ||||
| PBEPBE | 1.087 | 1.071 | 1.071 | 1.073 | 1.074 | 1.073 | 1.074 | 1.072 | 1.071 | 1.071 | 1.071 | 1.071 | 1.071 | 1.079 | 1.070 | 1.070 | 1.078 | 1.070 | 1.070 | 1.084 | 1.077 | 1.070 | |||
| PBEPBEultrafine | 1.087 | 1.071 | 1.071 | 1.073 | 1.074 | 1.073 | 1.074 | 1.072 | 1.071 | 1.071 | 1.071 | 1.071 | 1.071 | 1.079 | 1.070 | 1.070 | 1.078 | 1.070 | 1.070 | 1.077 | 1.070 | ||||
| PBE1PBE | 1.079 | 1.063 | 1.063 | 1.065 | 1.067 | 1.067 | 1.067 | 1.066 | 1.065 | 1.064 | 1.064 | 1.064 | 1.065 | 1.073 | 1.064 | 1.064 | 1.072 | 1.064 | 1.064 | 1.071 | 1.064 | ||||
| HSEh1PBE | 1.079 | 1.063 | 1.063 | 1.065 | 1.067 | 1.066 | 1.067 | 1.065 | 1.064 | 1.064 | 1.064 | 1.064 | 1.064 | 1.073 | 1.063 | 1.063 | 1.071 | 1.063 | 1.063 | 1.071 | 1.063 | ||||
| TPSSh | 1.082 | 1.063 | 1.063 | 1.064 | 1.067 | 1.066 | 1.066 | 1.065 | 1.064 | 1.063 | 1.063 | 1.064 | 1.072 | 1.063 | 1.063 | 1.071 | 1.063 | 1.063 | 1.070 | 1.063 | |||||
| wB97X-D | 1.080 | 1.063 | 1.063 | 1.065 | 1.067 | 1.066 | 1.067 | 1.065 | 1.064 | 1.063 | 1.063 | 1.064 | 1.073 | 1.062 | 1.063 | 1.071 | 1.062 | 1.063 | 1.071 | 1.063 | |||||
| B97D3 | 1.087 | 1.067 | 1.067 | 1.069 | 1.071 | 1.069 | 1.070 | 1.069 | 1.067 | 1.066 | 1.066 | 1.067 | 1.076 | 1.066 | 1.066 | 1.074 | 1.066 | 1.066 | 1.073 | 1.066 | |||||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.081 | 1.064 | 1.064 | 1.069 | 1.066 | 1.062 | 1.064 | 1.065 | 1.065 | 1.061 | 1.063 | 1.062 | 1.062 | 1.075 | 1.062 | 1.061 | 1.075 | 1.062 | 1.061 | 1.075 | 1.062 | 1.079 | 1.074 | 1.062 |
| MP2=FULL | 1.081 | 1.064 | 1.064 | 1.069 | 1.066 | 1.062 | 1.063 | 1.065 | 1.064 | 1.059 | 1.061 | 1.061 | 1.061 | 1.075 | 1.057 | 1.059 | 1.074 | 1.056 | 1.059 | 1.074 | 1.061 | 1.078 | 1.073 | 1.057 | |
| MP3 | 1.082 | 1.065 | 1.065 | 1.069 | 1.066 | 1.061 | 1.062 | 1.065 | 1.064 | 1.060 | 1.062 | 1.061 | 1.061 | 1.076 | 1.060 | 1.060 | 1.075 | 1.061 | 1.060 | ||||||
| MP3=FULL | 1.066 | 1.061 | |||||||||||||||||||||||
| MP4 | 1.086 | 1.068 | 1.068 | 1.073 | 1.069 | 1.064 | 1.065 | 1.068 | 1.067 | 1.063 | 1.065 | 1.064 | 1.064 | 1.079 | 1.064 | 1.063 | 1.078 | 1.064 | 1.063 | ||||||
| MP4=FULL | 1.086 | 1.068 | 1.068 | 1.073 | 1.069 | 1.063 | 1.065 | 1.068 | 1.066 | 1.062 | 1.063 | 1.063 | 1.063 | 1.078 | 1.059 | 1.061 | 1.077 | 1.058 | 1.061 | ||||||
| B2PLYP | 1.079 | 1.061 | 1.061 | 1.065 | 1.065 | 1.064 | 1.064 | 1.063 | 1.062 | 1.061 | 1.061 | 1.061 | 1.072 | 1.060 | 1.071 | 1.061 | 1.070 | 1.061 | |||||||
| B2PLYP=FULL | 1.079 | 1.061 | 1.061 | 1.065 | 1.065 | 1.063 | 1.064 | 1.063 | 1.062 | 1.060 | 1.061 | 1.061 | 1.072 | 1.059 | 1.071 | 1.059 | 1.070 | 1.059 | |||||||
| B2PLYP=FULLultrafine | 1.079 | 1.061 | 1.061 | 1.065 | 1.065 | 1.063 | 1.064 | 1.063 | 1.062 | 1.060 | 1.061 | 1.061 | 1.072 | 1.059 | 1.071 | 1.059 | 1.070 | 1.059 | |||||||
| Configuration interaction | CID | 1.083 | 1.064 | 1.064 | 1.069 | 1.065 | 1.060 | 1.061 | 1.063 | 1.062 | 1.059 | 1.060 | 1.059 | 1.059 | 1.074 | 1.058 | 1.058 | 1.073 | 1.058 | 1.058 | |||||
| CISD | 1.083 | 1.065 | 1.069 | 1.065 | 1.061 | 1.064 | 1.062 | 1.059 | 1.060 | 1.059 | 1.060 | 1.074 | 1.058 | 1.058 | 1.073 | 1.058 | 1.058 | ||||||||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.088 | 1.069 | 1.069 | 1.073 | 1.069 | 1.065 | 1.068 | 1.066 | 1.062 | 1.064 | 1.063 | 1.063 | 1.078 | 1.062 | 1.062 | 1.077 | 1.062 | 1.062 | ||||||
| QCISD(T) | 1.088 | 1.070 | 1.070 | 1.075 | 1.070 | 1.065 | 1.066 | 1.069 | 1.067 | 1.063 | 1.065 | 1.064 | 1.064 | 1.079 | 1.064 | 1.063 | 1.079 | 1.064 | 1.063 | ||||||
| QCISD(TQ) | 1.088 | 1.069 | 1.069 | 1.074 | 1.070 | 1.065 | 1.066 | 1.068 | 1.067 | 1.063 | 1.065 | dnf | 1.079 | 1.063 | 1.063 | 1.078 | 1.064 | dnf | |||||||
| Coupled Cluster | CCD | 1.088 | 1.068 | 1.068 | 1.073 | 1.068 | 1.063 | 1.064 | 1.067 | 1.066 | 1.062 | 1.063 | 1.063 | 1.062 | 1.077 | 1.062 | 1.061 | 1.077 | 1.062 | 1.062 | |||||
| CCSD | 1.088 | 1.069 | 1.069 | 1.073 | 1.069 | 1.064 | 1.064 | 1.067 | 1.066 | 1.062 | 1.064 | 1.063 | 1.063 | 1.078 | 1.062 | 1.062 | 1.077 | 1.062 | 1.062 | ||||||
| CCSD=FULL | 1.088 | 1.068 | 1.068 | 1.073 | 1.069 | 1.063 | 1.064 | 1.067 | 1.066 | 1.061 | 1.062 | 1.062 | 1.062 | 1.077 | 1.057 | 1.059 | 1.076 | 1.056 | 1.059 | ||||||
| CCSD(T) | 1.088 | 1.070 | 1.070 | 1.075 | 1.070 | 1.065 | 1.066 | 1.069 | 1.067 | 1.063 | 1.065 | 1.064 | 1.064 | 1.079 | 1.064 | 1.063 | 1.079 | 1.064 | 1.063 | 1.078 | 1.064 | ||||
| CCSD(T)=FULL | 1.088 | 1.070 | 1.070 | 1.075 | 1.070 | 1.064 | 1.065 | 1.068 | 1.067 | 1.062 | 1.063 | 1.063 | 1.064 | 1.078 | 1.059 | 1.061 | 1.078 | 1.058 | 1.061 | 1.077 | 1.063 | ||||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | 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 | 1.059 | 1.063 | 1.055 | 1.060 | 1.054 | 1.054 | 1.054 | ||
| density functional | LSDA | 1.087 | 1.090 | 1.083 | 1.085 | 1.078 | 1.078 | |||
| BLYP | 1.080 | 1.081 | 1.073 | 1.075 | 1.075 | 1.075 | 1.067 | |||
| B1B95 | 1.073 | 1.076 | 1.068 | 1.071 | 1.066 | 1.066 | 1.061 | |||
| B3LYP | 1.073 | 1.075 | 1.067 | 1.070 | 1.068 | 1.068 | 1.062 | |||
| B3LYPultrafine | 1.073 | 1.076 | 1.067 | 1.070 | 1.068 | 1.068 | 1.062 | |||
| B3PW91 | 1.073 | 1.076 | 1.069 | 1.071 | 1.068 | 1.068 | 1.064 | |||
| mPW1PW91 | 1.072 | 1.074 | 1.067 | 1.070 | 1.066 | 1.066 | 1.063 | |||
| M06-2X | 1.074 | 1.076 | 1.068 | 1.071 | 1.067 | 1.067 | 1.063 | |||
| PBEPBE | 1.081 | 1.083 | 1.076 | 1.078 | 1.076 | 1.076 | 1.070 | |||
| PBEPBEultrafine | 1.081 | 1.083 | 1.076 | 1.078 | 1.076 | 1.076 | 1.070 | |||
| PBE1PBE | 1.073 | 1.076 | 1.069 | 1.072 | 1.068 | 1.068 | 1.064 | |||
| HSEh1PBE | 1.073 | 1.076 | 1.069 | 1.072 | 1.068 | 1.068 | 1.064 | |||
| TPSSh | 1.064 | |||||||||
| wB97X-D | 1.072 | 1.074 | 1.067 | 1.069 | 1.067 | 1.067 | 1.063 | |||
| B97D3 | 1.066 | |||||||||
| Moller Plesset perturbation | MP2 | 1.077 | 1.076 | 1.072 | 1.069 | 1.072 | 1.072 | 1.062 | ||
| MP2=FULL | 1.077 | 1.076 | 1.072 | 1.069 | 1.072 | 1.072 | 1.059 | |||
| MP3 | 1.078 | 1.076 | 1.072 | 1.069 | 1.072 | 1.071 | ||||
| MP4 | 1.082 | 1.079 | 1.076 | 1.072 | 1.075 | 1.075 | ||||
| MP4=FULL | 1.082 | 1.079 | 1.076 | 1.072 | 1.075 | 1.075 | ||||
| B2PLYP | 1.061 | |||||||||
| B2PLYP=FULL | 1.060 | |||||||||
| B2PLYP=FULLultrafine | 1.060 | |||||||||
| Configuration interaction | CID | 1.077 | 1.075 | 1.071 | 1.068 | 1.071 | 1.071 | |||
| CISD | 1.077 | 1.075 | 1.071 | 1.068 | 1.071 | 1.071 | ||||
| Quadratic configuration interaction | QCISD | 1.082 | 1.079 | 1.076 | 1.072 | 1.076 | 1.075 | |||
| QCISD(T) | 1.083 | 1.080 | 1.077 | 1.073 | 1.077 | 1.077 | ||||
| QCISD(TQ) | 1.083 | 1.080 | 1.077 | 1.073 | 1.077 | 1.076 | ||||
| Coupled Cluster | CCD | 1.082 | 1.079 | 1.076 | 1.072 | 1.075 | 1.075 | |||
| CCSD | 1.082 | 1.079 | 1.076 | 1.072 | 1.076 | 1.075 | ||||
| CCSD=FULL | 1.082 | 1.079 | 1.076 | 1.072 | 1.075 | 1.075 | ||||
| CCSD(T) | 1.083 | 1.080 | 1.077 | 1.073 | 1.077 | 1.077 | ||||
| CCSD(T)=FULL | 1.083 | 1.080 | 1.077 | 1.073 | 1.077 | 1.076 |