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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 2.051 Å
| Display Options |
|---|
| semi-empirical | PM6 | 2.057 |
|---|---|---|
| composite | G2 | 2.110 |
| 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.089 | 1.960 | 2.173 | 2.110 | 2.110 | 2.175 | 2.183 | 2.183 | 2.075 | 2.177 | 2.189 | 2.180 | ||||
| density functional | LSDA | 2.024 | 2.327 | 2.262 | 2.011 | 1.946 | 1.946 | 2.020 | 2.007 | 2.007 | 1.902 | ||||||
| BLYP | 2.325 | 2.076 | 2.019 | 2.011 | 2.095 | 2.082 | 2.082 | 1.960 | |||||||||
| B1B95 | 1.899 | 2.060 | 1.999 | 1.998 | 2.066 | 2.066 | 1.956 | ||||||||||
| B3LYP | 1.921 | 2.043 | 1.913 | 2.071 | 2.009 | 2.009 | 2.094 | 2.078 | 2.078 | 1.966 | 2.107 | ||||||
| B3LYPultrafine | 2.097 | ||||||||||||||||
| B3PW91 | 2.039 | 1.903 | 2.065 | 2.002 | 2.002 | 2.079 | 2.067 | 2.067 | 1.959 | ||||||||
| mPW1PW91 | 1.661 | 2.039 | 1.903 | 2.065 | 2.002 | 2.002 | 2.079 | 2.067 | 2.067 | 1.961 | |||||||
| M06-2X | 1.934 | 2.043 | 2.138 | ||||||||||||||
| PBEPBE | 2.371 | 2.314 | 2.061 | 1.994 | 1.994 | 2.070 | 2.059 | 2.059 | 1.944 | 2.064 | |||||||
| PBEPBEultrafine | 1.993 | ||||||||||||||||
| PBE1PBE | 1.999 | ||||||||||||||||
| HSEh1PBE | 2.038 | 1.998 | 2.076 | 2.072 | |||||||||||||
| TPSSh | 2.012 | 2.068 | 1.970 | 2.064 | |||||||||||||
| wB97X-D | 1.954 | 2.013 | 2.073 | 2.065 | 2.083 | 2.073 | 2.070 | 2.071 | |||||||||
| B97D3 | 2.049 | 2.023 | 2.079 | 2.071 | 2.073 | 2.104 | 2.072 | 2.085 | 2.086 | ||||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.092 | 1.941 | 2.088 | 1.999 | 1.985 | 2.056 | 2.056 | 2.059 | 1.954 | 2.099 | ||||||
| MP2=FULL | 2.097 | 1.943 | 2.092 | 1.983 | 1.983 | 2.053 | 2.053 | 2.053 | 1.938 | ||||||||
| MP3 | 2.037 | ||||||||||||||||
| MP3=FULL | 2.040 | 2.100 | |||||||||||||||
| MP4 | 2.125 | 1.981 | |||||||||||||||
| B2PLYP | 2.003 | 2.068 | |||||||||||||||
| B2PLYP=FULLultrafine | 2.003 | 2.083 | 2.073 | 2.074 | |||||||||||||
| Configuration interaction | CID | 2.125 | 1.966 | 2.124 | 2.032 | 2.112 | 2.112 | ||||||||||
| CISD | 2.131 | 1.968 | 2.116 | 2.028 | 2.110 | 2.110 | |||||||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.180 | 2.033 | 2.327 | 2.183 | 2.183 | 2.098 | 2.098 | 2.033 | ||||||||
| QCISD(T) | 1.902 | 1.863 | 1.863 | 2.035 | 2.079 | 2.079 | 1.892 | ||||||||||
| Coupled Cluster | CCD | 2.169 | 2.014 | 2.117 | 2.018 | 2.018 | 2.091 | 2.100 | 2.100 | 1.995 | |||||||
| CCSD | 2.118 | 2.022 | 2.022 | 2.088 | 2.098 | 2.098 | 1.995 | ||||||||||
| CCSD(T) | 2.118 | 2.014 | 2.014 | 2.082 | 2.092 | 2.092 | 1.983 | ||||||||||
| 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-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 | 2.203 | 2.203 | 2.208 | 2.183 | 2.138 | ||||
| density functional | B1B95 | 2.131 | ||||||||
| B3LYP | 2.139 | 2.138 | 2.153 | 2.122 | 2.079 | |||||
| PBEPBE | 2.061 | |||||||||
| Moller Plesset perturbation | MP2 | 2.132 | 2.131 | 2.172 | 2.111 | 2.055 |