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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 1.073 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.086 |
|---|---|---|
| PM3 | 1.085 | |
| PM6 | 1.071 | |
| composite | G2 | 1.065 |
| G3 | 1.065 | |
| G3B3 | 1.078 | |
| G4 | 1.076 | |
| CBS-Q | 1.068 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.082 | 1.058 | 1.058 | 1.059 | 1.066 | 1.065 | 1.065 | 1.065 | 1.065 | 1.065 | 1.064 | 1.073 | 1.063 | 1.071 | 1.063 | 1.065 | |
| density functional | LSDA | 1.083 | 1.088 | 1.088 | 1.088 | 1.086 | 1.085 | 1.086 | 1.085 | 1.095 | 1.084 | 1.093 | 1.084 | |||||
| BLYP | 1.105 | 1.080 | 1.080 | 1.081 | 1.085 | 1.085 | 1.085 | 1.083 | 1.082 | 1.082 | 1.081 | 1.092 | 1.080 | |||||
| B1B95 | 1.096 | 1.070 | 1.070 | 1.071 | 1.076 | 1.076 | 1.075 | 1.074 | 1.073 | 1.074 | 1.073 | 1.082 | 1.072 | 1.080 | 1.072 | |||
| B3LYP | 1.098 | 1.072 | 1.072 | 1.074 | 1.078 | 1.077 | 1.078 | 1.076 | 1.075 | 1.076 | 1.074 | 1.085 | 1.073 | 1.083 | 1.073 | |||
| B3LYPultrafine | 1.072 | 1.078 | 1.077 | 1.077 | 1.076 | 1.074 | 1.085 | 1.073 | 1.083 | 1.073 | ||||||||
| B3PW91 | 1.098 | 1.073 | 1.073 | 1.074 | 1.078 | 1.078 | 1.078 | 1.077 | 1.076 | 1.077 | 1.076 | 1.085 | 1.075 | |||||
| mPW1PW91 | 1.096 | 1.071 | 1.071 | 1.072 | 1.077 | 1.076 | 1.076 | 1.075 | 1.075 | 1.075 | 1.074 | 1.083 | 1.073 | 1.081 | 1.073 | |||
| M06-2X | 1.095 | 1.071 | 1.072 | 1.072 | 1.077 | 1.077 | 1.077 | 1.076 | 1.075 | 1.075 | 1.074 | 1.074 | 1.084 | 1.073 | 1.082 | 1.073 | ||
| PBEPBE | 1.103 | 1.081 | 1.081 | 1.082 | 1.087 | 1.086 | 1.086 | 1.085 | 1.084 | 1.085 | 3.167 | 1.083 | 1.093 | 1.083 | 1.091 | 1.083 | ||
| PBEPBEultrafine | 1.081 | 1.087 | 1.086 | 1.086 | 1.085 | 1.083 | 1.093 | 1.083 | 1.091 | 1.083 | ||||||||
| PBE1PBE | 1.096 | 1.073 | 1.073 | 1.073 | 1.078 | 1.078 | 1.078 | 1.077 | 1.076 | 1.077 | 1.076 | 1.085 | 1.075 | 1.083 | 1.075 | |||
| HSEh1PBE | 1.096 | 1.072 | 1.072 | 1.073 | 1.078 | 1.077 | 1.078 | 1.077 | 1.076 | 1.077 | 1.076 | 1.085 | 1.075 | 1.083 | 1.075 | |||
| TPSSh | 1.073 | 1.073 | 1.073 | 1.078 | 1.077 | 1.077 | 1.076 | 1.075 | 1.085 | 1.075 | 1.082 | 1.075 | ||||||
| wB97X-D | 1.072 | 1.077 | 1.077 | 1.075 | 1.075 | 1.077 | 1.073 | 1.073 | ||||||||||
| B97D3 | 1.077 | 1.082 | 1.081 | 1.079 | 1.078 | 1.079 | 1.078 | 1.078 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.100 | 1.074 | 1.074 | 1.078 | 3.156 | 1.073 | 1.074 | 3.145 | 1.077 | 1.075 | 1.074 | 1.087 | 1.073 | 1.086 | 3.151 | ||
| MP2=FULL | 1.100 | 1.074 | 1.074 | 1.078 | 1.078 | 1.072 | 1.073 | 1.077 | 1.077 | 1.073 | 1.073 | 1.086 | 1.068 | 1.085 | 1.069 | |||
| MP3 | 1.077 | 1.072 | 1.072 | 1.086 | 1.070 | |||||||||||||
| MP3=FULL | 1.077 | 1.071 | 1.071 | 1.085 | 1.065 | |||||||||||||
| MP4 | 1.079 | 1.081 | 1.080 | 1.076 | 1.089 | 1.075 | 1.088 | 1.076 | ||||||||||
| MP4=FULL | 1.079 | dnf | 1.079 | 1.088 | 1.069 | 1.087 | 1.072 | |||||||||||
| B2PLYP | 1.097 | 1.071 | 1.071 | 1.073 | 1.076 | 1.075 | 1.075 | 1.075 | 1.075 | 1.074 | 1.073 | 1.084 | 1.072 | 1.082 | 1.072 | |||
| B2PLYP=FULL | 1.097 | 1.071 | 1.071 | 1.073 | 1.076 | 1.074 | 1.075 | 1.075 | 1.074 | 1.074 | 1.073 | 1.084 | 1.070 | 1.082 | 1.071 | |||
| B2PLYP=FULLultrafine | 1.076 | 1.084 | 1.071 | 1.071 | ||||||||||||||
| Configuration interaction | CID | 1.069 | 1.069 | 1.073 | 1.071 | 1.070 | ||||||||||||
| CISD | 1.069 | 1.069 | 1.073 | 1.071 | 1.071 | |||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.077 | 1.077 | 1.081 | 1.080 | 1.073 | 1.074 | 1.079 | 1.078 | 1.075 | 1.074 | 1.088 | 1.072 | 1.087 | 1.073 | |||
| QCISD(T) | 1.082 | 1.076 | 1.089 | 1.074 | ||||||||||||||
| QCISD(T)=FULL | 1.081 | 1.075 | 1.088 | 1.069 | 1.087 | dnf | ||||||||||||
| Coupled Cluster | CCD | 1.077 | 1.077 | 1.081 | 1.080 | 1.073 | 1.073 | 1.079 | 1.077 | 1.074 | 1.073 | 1.088 | 1.072 | 1.086 | 1.073 | |||
| CCSD | 1.080 | 1.074 | 1.088 | 1.072 | ||||||||||||||
| CCSD=FULL | 1.079 | 1.073 | 1.087 | 1.067 | 1.086 | dnf | ||||||||||||
| CCSD(T) | 1.082 | 1.076 | 1.089 | 1.075 | ||||||||||||||
| CCSD(T)=FULL | 1.081 | 1.075 | 1.088 | 1.069 | ||||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.065 | 1.072 | 1.063 | 1.068 | 1.059 | 1.059 | 1.063 | ||
| density functional | B3LYP | 1.082 | 1.087 | 1.077 | 1.081 | 1.076 | 1.076 | 1.074 | ||
| PBEPBE | 1.083 | |||||||||
| Moller Plesset perturbation | MP2 | 1.087 | 1.088 | 1.081 | 1.080 | 1.081 | 1.081 | 1.073 |