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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 1.976 Å
| Display Options |
|---|
| semi-empirical | PM6 | 2.026 |
|---|---|---|
| composite | G2 | 2.070 |
| G3B3 | 1.942 | |
| G4 | 1.948 |
| 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.041 | 2.048 | 2.037 | 2.087 | 2.070 | 2.069 | 2.101 | 2.006 | 2.008 | 2.037 | 2.127 | |||
| density functional | BLYP | 2.090 | 2.098 | 2.058 | 2.118 | 2.090 | 2.084 | 2.120 | 1.973 | 1.975 | 2.035 | ||||
| B3LYP | 2.043 | 2.096 | 2.069 | 2.068 | 2.105 | 1.971 | 1.972 | 2.025 | 2.138 | ||||||
| B3PW91 | 2.067 | 2.063 | 2.037 | 2.091 | 2.065 | 2.065 | 2.099 | 1.964 | 1.966 | 2.018 | |||||
| mPW1PW91 | 2.062 | 2.057 | 2.033 | 2.086 | 2.061 | 2.061 | 2.095 | 1.963 | 1.965 | 2.016 | |||||
| M06-2X | 2.038 | 2.062 | 1.984 | ||||||||||||
| PBEPBE | 2.085 | 2.085 | 2.048 | 2.108 | 2.074 | 2.074 | 2.110 | 1.961 | 1.962 | 2.024 | |||||
| PBE1PBE | 2.060 | ||||||||||||||
| HSEh1PBE | 2.058 | 2.060 | 2.095 | 1.959 | |||||||||||
| TPSSh | 2.064 | 2.110 | 2.001 | 1.944 | |||||||||||
| wB97X-D | 2.021 | 2.062 | 2.114 | 1.947 | 2.153 | 2.114 | 1.956 | ||||||||
| B97D3 | 2.223 | 2.088 | 2.124 | 1.949 | 1.956 | 2.156 | 1.950 | ||||||||
| 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 | ||
| Moller Plesset perturbation | MP2 | 2.052 | 2.085 | 2.074 | 2.103 | 2.078 | 2.074 | 2.119 | 1.968 | 1.998 | 2.023 | 2.177 | |||
| MP2=FULL | 2.048 | 2.069 | 2.051 | 2.103 | 2.074 | 2.074 | 2.118 | 1.994 | 1.997 | 2.022 | |||||
| MP3 | 2.071 | ||||||||||||||
| MP3=FULL | 2.072 | 2.124 | |||||||||||||
| MP4 | 2.086 | 2.098 | 2.078 | 2.001 | 2.024 | ||||||||||
| B2PLYP | 2.069 | 1.991 | |||||||||||||
| B2PLYP=FULLultrafine | 2.070 | 1.982 | 1.981 | ||||||||||||
| Configuration interaction | CID | 2.077 | 2.070 | 2.000 | 2.021 | ||||||||||
| CISD | 2.082 | 2.072 | 2.000 | 2.021 | |||||||||||
| 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 | ||
| Quadratic configuration interaction | QCISD | 2.078 | 2.092 | 2.105 | 2.075 | 2.075 | 2.114 | 2.000 | 2.003 | 2.023 | |||||
| QCISD(T) | 2.095 | 2.081 | 2.105 | 2.076 | 2.116 | 1.998 | 2.001 | ||||||||
| Coupled Cluster | CCD | 2.045 | 2.079 | 2.099 | 2.072 | 2.071 | 2.111 | 1.998 | 2.001 | 2.021 | |||||
| CCSD | 2.085 | 2.075 | 2.102 | 2.074 | 2.113 | 1.999 | 2.002 | 2.022 | |||||||
| CCSD(T) | 2.080 | 2.105 | 2.076 | 2.075 | 1.998 | 2.001 | 2.022 | ||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.979 | 1.973 | 2.097 | 2.006 | 1.998 | ||||
| density functional | B3LYP | 1.981 | 1.983 | 2.096 | 1.961 | 1.965 | ||||
| PBEPBE | 1.957 | |||||||||
| Moller Plesset perturbation | MP2 | 2.000 | 1.999 | 2.112 | 2.011 | 2.133 |