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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 1.344 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.930 |
|---|---|---|
| PM3 | 1.830 | |
| PM6 | 2.044 | |
| composite | G2 | 2.061 |
| G3 | 2.061 | |
| G3B3 | 2.085 | |
| G4 | 2.073 | |
| CBS-Q | 2.061 |
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.068 | 2.254 | 2.055 | 2.215 | 2.061 | 2.061 | 2.062 | 2.072 | 2.073 | 2.054 | 2.076 | 2.079 | 2.059 | 2.078 | 2.059 | 2.061 | 2.050 | 2.050 | 2.059 | |
| density functional | LSDA | 2.096 | 2.056 | 2.224 | 2.070 | 2.070 | 2.070 | 2.076 | 2.077 | 2.048 | 2.075 | 2.076 | 2.053 | 2.077 | 2.054 | 2.052 | 2.039 | 2.039 | |||
| BLYP | 2.139 | 2.315 | 2.117 | 2.288 | 2.101 | 2.131 | 2.133 | 2.143 | 2.145 | 2.108 | 2.139 | 2.137 | 2.114 | 2.115 | 2.113 | 2.099 | 2.099 | ||||
| B1B95 | 2.093 | 2.056 | 2.222 | 2.066 | 2.066 | 2.067 | 2.074 | 2.075 | 2.049 | 2.073 | 2.075 | 2.054 | 2.075 | 2.054 | 2.055 | 2.043 | 2.043 | ||||
| B3LYP | 2.114 | 2.283 | 2.085 | 2.254 | 2.098 | 2.099 | 2.099 | 2.109 | 2.110 | 2.079 | 2.107 | 2.107 | 2.084 | 2.106 | 2.084 | 2.085 | 2.072 | 2.071 | |||
| B3LYPultrafine | 2.283 | 2.098 | 2.099 | 2.100 | 2.109 | 2.107 | 2.107 | 2.085 | 2.106 | 2.085 | |||||||||||
| B3PW91 | 2.103 | 2.265 | 2.067 | 2.234 | 2.078 | 2.079 | 2.079 | 2.087 | 2.088 | 2.061 | 2.086 | 2.087 | 2.066 | 2.066 | 2.053 | 2.053 | |||||
| mPW1PW91 | 2.096 | 2.257 | 2.061 | 2.226 | 2.071 | 2.072 | 2.072 | 2.079 | 2.080 | 2.055 | 2.079 | 2.081 | 2.060 | 2.080 | 2.060 | 2.060 | 2.047 | 2.047 | |||
| M06-2X | 2.087 | 2.251 | 2.062 | 2.222 | 2.073 | 2.074 | 2.074 | 2.080 | 2.081 | 2.057 | 2.051 | 2.081 | 2.082 | 2.061 | 2.082 | 2.061 | 2.050 | 2.050 | |||
| PBEPBE | 2.117 | 2.284 | 2.085 | 2.255 | 2.097 | 2.098 | 2.099 | 2.107 | 2.108 | 2.075 | 2.104 | 2.104 | 2.081 | 2.104 | 2.081 | 2.079 | 2.068 | 2.068 | |||
| PBEPBEultrafine | 2.284 | 2.097 | 2.098 | 2.099 | 2.107 | 2.104 | 2.104 | 2.081 | 2.104 | 2.081 | |||||||||||
| PBE1PBE | 2.093 | 2.059 | 2.224 | 2.069 | 2.069 | 2.070 | 2.077 | 2.078 | 2.052 | 2.077 | 2.078 | 2.058 | 2.078 | 2.058 | 2.045 | 2.046 | |||||
| HSEh1PBE | 2.095 | 2.258 | 2.060 | 2.228 | 2.070 | 2.071 | 2.072 | 2.079 | 2.080 | 2.054 | 2.079 | 2.080 | 2.060 | 2.080 | 2.060 | 2.047 | 2.047 | ||||
| TPSSh | 2.277 | 2.076 | 2.246 | 2.085 | 2.086 | 2.087 | 2.095 | 2.066 | 2.093 | 2.095 | 2.072 | 2.094 | 2.072 | ||||||||
| wB97X-D | 2.063 | 2.070 | 2.071 | 2.075 | 2.075 | 2.071 | 2.062 | 2.062 | |||||||||||||
| B97D3 | 2.298 | 2.102 | 2.103 | 2.115 | 2.072 | 2.109 | 2.085 | 2.084 | 2.085 | ||||||||||||
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.098 | 2.309 | 2.056 | 2.276 | 2.068 | 2.068 | 2.068 | 2.076 | 2.077 | 2.058 | 2.081 | 2.089 | 2.062 | 2.096 | 2.061 | 2.068 | 2.051 | 2.051 | ||
| MP2=FULL | 2.098 | 2.310 | 2.055 | 2.277 | 2.066 | 2.066 | 2.067 | 2.076 | 2.077 | 2.049 | 2.080 | 2.087 | 2.055 | 2.095 | 2.053 | 2.065 | 2.042 | 2.039 | |||
| MP3 | 2.076 | 2.077 | 2.091 | 2.099 | 2.072 | ||||||||||||||||
| MP3=FULL | 2.075 | 2.076 | 2.090 | 2.098 | 2.066 | ||||||||||||||||
| MP4 | 2.328 | 2.082 | 2.094 | 2.098 | 2.105 | 2.077 | 2.112 | 2.077 | 2.084 | ||||||||||||
| MP4=FULL | 2.328 | 2.081 | 2.094 | 2.104 | 2.070 | 2.111 | 2.067 | ||||||||||||||
| B2PLYP | 2.105 | 2.291 | 2.071 | 2.260 | 2.083 | 2.084 | 2.085 | 2.094 | 2.095 | 2.069 | 2.095 | 2.098 | 2.074 | 2.101 | 2.075 | 2.063 | 2.063 | ||||
| B2PLYP=FULL | 2.105 | 2.291 | 2.071 | 2.260 | 2.083 | 2.084 | 2.085 | 2.094 | 2.095 | 2.066 | 2.095 | 2.097 | 2.072 | 2.101 | 2.072 | ||||||
| B2PLYP=FULLultrafine | 2.083 | 2.097 | 2.072 | 2.072 | |||||||||||||||||
| Configuration interaction | CID | 2.298 | 2.057 | 2.265 | 2.067 | 2.075 | |||||||||||||||
| CISD | 2.301 | 2.058 | 2.267 | 2.067 | 2.077 | ||||||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.330 | 2.068 | 2.296 | 2.079 | 2.080 | 2.081 | 2.090 | 2.090 | 2.069 | 2.094 | 2.102 | 2.073 | 2.108 | 2.073 | 2.081 | 2.063 | 2.062 | |||
| QCISD(T) | 2.085 | 2.101 | 2.108 | 2.079 | 2.115 | 2.080 | 2.087 | 2.068 | 2.069 | ||||||||||||
| QCISD(T)=FULL | 2.083 | 2.085 | 2.107 | 2.072 | 2.114 | 2.070 | |||||||||||||||
| Coupled Cluster | CCD | 2.322 | 2.065 | 2.290 | 2.077 | 2.077 | 2.077 | 2.086 | 2.086 | 2.067 | 2.091 | 2.099 | 2.071 | 2.104 | 2.070 | 2.079 | 2.061 | 2.060 | |||
| CCSD | 2.079 | 2.069 | 2.094 | 2.102 | 2.073 | 2.107 | 2.072 | 2.081 | 2.062 | 2.062 | |||||||||||
| CCSD=FULL | 2.077 | 2.061 | 2.092 | 2.101 | 2.066 | 2.106 | 2.062 | ||||||||||||||
| CCSD(T) | 2.084 | 2.100 | 2.108 | 2.079 | 2.115 | dnf | 2.087 | 2.068 | 2.068 | ||||||||||||
| CCSD(T)=FULL | 2.083 | 2.099 | 2.107 | 2.071 | 2.114 | 2.069 | 2.084 | 2.059 | 2.057 | ||||||||||||
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.207 | 2.075 | 2.209 | 2.074 | 2.240 | 2.245 | 2.053 | ||
| density functional | B3LYP | 2.262 | 2.115 | 2.260 | 2.112 | 2.291 | 2.282 | 2.068 | ||
| PBEPBE | 2.066 | |||||||||
| Moller Plesset perturbation | MP2 | 2.272 | 2.087 | 2.272 | 2.084 | 2.300 | 2.300 | 2.052 |