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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 2.059 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.917 |
|---|---|---|
| PM3 | 2.092 | |
| PM6 | 2.052 | |
| composite | G2 | 2.064 |
| G3 | 2.064 | |
| G3B3 | 2.111 | |
| G4 | 2.099 | |
| CBS-Q | 2.063 |
| 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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.142 | 2.288 | 2.058 | 2.227 | 2.064 | 2.064 | 2.065 | 2.076 | 2.076 | 2.063 | 2.054 | 2.081 | 2.090 | 2.066 | 2.060 | 2.091 | 2.066 | 2.059 | 2.071 | 2.057 | 2.057 | 2.058 | 2.057 | |
| ROHF | 2.071 | 2.057 | 2.057 | 2.058 | 2.057 | ||||||||||||||||||||
| density functional | BLYP | 2.243 | 2.361 | 2.144 | 2.315 | 2.150 | 2.150 | 2.151 | 2.169 | 2.169 | 2.133 | 2.122 | 2.162 | 2.168 | 2.141 | 2.166 | 2.139 | 2.143 | 2.126 | 2.124 | 2.128 | 2.126 | |||
| B1B95 | 2.182 | 2.071 | 2.071 | 2.240 | 2.077 | 2.077 | 2.077 | 2.087 | 2.087 | 2.069 | 2.058 | 2.088 | 2.096 | 2.072 | 2.095 | 2.071 | 2.076 | 2.061 | 2.060 | 2.062 | 2.061 | ||||
| B3LYP | 2.207 | 2.322 | 2.104 | 2.274 | 2.111 | 2.111 | 2.111 | 2.126 | 2.126 | 2.099 | 2.088 | 2.124 | 2.131 | 2.104 | 2.097 | 2.129 | 2.103 | 2.096 | 2.108 | 2.092 | 2.091 | 2.094 | 2.092 | ||
| B3LYPultrafine | 2.322 | 2.111 | 2.111 | 2.111 | 2.126 | 2.099 | 2.088 | 2.124 | 2.131 | 2.104 | 2.129 | 2.103 | 2.108 | 2.092 | 2.091 | 2.094 | 2.092 | ||||||||
| B3PW91 | 2.195 | 2.304 | 2.084 | 2.254 | 2.092 | 2.092 | 2.092 | 2.102 | 2.102 | 2.080 | 2.070 | 2.103 | 2.111 | 2.085 | 2.110 | 2.084 | 2.088 | 2.073 | 2.073 | 2.075 | 2.074 | ||||
| mPW1PW91 | 2.186 | 2.294 | 2.077 | 2.244 | 2.082 | 2.082 | 2.082 | 2.092 | 2.092 | 2.074 | 2.063 | 2.094 | 2.102 | 2.077 | 2.101 | 2.076 | 2.080 | 2.067 | 2.066 | 2.068 | 2.067 | ||||
| M06-2X | 2.169 | 2.278 | 2.070 | 2.233 | 2.080 | 2.080 | 2.080 | 2.091 | 2.091 | 2.074 | 2.065 | 2.091 | 2.100 | 2.075 | 2.102 | 2.074 | 2.081 | 2.066 | 2.066 | 2.067 | 2.067 | ||||
| PBEPBE | 2.220 | 2.330 | 2.111 | 2.283 | 2.116 | 2.116 | 2.116 | 2.130 | 2.130 | 2.103 | 2.091 | 2.127 | 2.134 | 2.107 | 2.132 | 2.106 | 2.110 | 2.094 | 2.093 | 2.096 | 2.095 | ||||
| PBEPBEultrafine | 2.330 | 2.116 | 2.116 | 2.116 | 2.130 | 2.102 | 2.091 | 2.127 | 2.134 | 2.107 | 2.131 | 2.106 | 2.110 | 2.093 | 2.092 | 2.095 | 2.094 | ||||||||
| PBE1PBE | 2.183 | 2.075 | 2.075 | 2.243 | 2.081 | 2.081 | 2.080 | 2.091 | 2.091 | 2.072 | 2.061 | 2.092 | 2.100 | 2.075 | 2.099 | 2.075 | 2.078 | 2.065 | 2.065 | 2.067 | 2.066 | ||||
| HSEh1PBE | 2.185 | 2.296 | 2.078 | 2.247 | 2.083 | 2.083 | 2.083 | 2.094 | 2.094 | 2.074 | 2.064 | 2.096 | 2.103 | 2.078 | 2.103 | 2.077 | 2.081 | 2.067 | 2.067 | 2.069 | 2.068 | ||||
| TPSSh | 2.206 | 2.318 | 2.095 | 2.268 | 2.099 | 2.099 | 2.099 | 2.109 | 2.109 | 2.087 | 2.075 | 2.110 | 2.119 | 2.092 | 2.084 | 2.118 | 2.091 | 2.082 | 2.097 | 2.078 | 2.078 | 2.080 | 2.079 | ||
| wB97X-D | 2.181 | 2.285 | 2.073 | 2.232 | 2.078 | 2.078 | 2.077 | 2.088 | 2.088 | 2.071 | 2.060 | 2.090 | 2.099 | 2.075 | 2.069 | 2.098 | 2.074 | 2.068 | 2.077 | 2.065 | 2.064 | 2.066 | 2.065 | ||
| B97D3 | 2.239 | 2.346 | 2.120 | 2.298 | 2.127 | 2.127 | 2.127 | 2.142 | 2.142 | 2.114 | 2.100 | 2.139 | 2.146 | 2.118 | 2.110 | 2.144 | 2.117 | 2.109 | 2.122 | 2.104 | 2.102 | 2.106 | 2.104 | 2.117 | |
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.206 | 2.379 | 2.080 | 2.327 | 2.080 | 2.080 | 2.079 | 2.095 | 2.095 | 2.077 | 2.063 | 2.095 | 2.112 | 2.080 | 2.067 | 2.123 | 2.080 | 2.066 | 2.089 | 2.069 | 2.069 | 2.069 | 2.069 | |
| MP2=FULL | 2.205 | 2.380 | 2.079 | 2.327 | 2.078 | 2.078 | 2.078 | 2.094 | 2.094 | 2.068 | 2.058 | 2.095 | 2.111 | 2.072 | 2.062 | 2.121 | 2.070 | 2.061 | 2.087 | 2.059 | 2.057 | 2.064 | 2.064 | ||
| MP3 | 2.070 | 2.069 | 2.059 | 2.087 | 2.102 | 2.072 | 2.080 | 2.064 | 2.064 | 2.064 | 2.065 | ||||||||||||||
| MP3=FULL | 2.326 | 2.064 | 2.273 | 2.068 | 2.068 | 2.068 | 2.081 | 2.081 | 2.063 | 2.055 | 2.087 | 2.101 | 2.066 | 2.112 | 2.066 | 2.079 | 2.056 | 2.055 | 2.060 | 2.062 | |||||
| B2PLYP | 2.209 | 2.346 | 2.092 | 2.295 | 2.097 | 2.097 | 2.097 | 2.113 | 2.113 | 2.089 | 2.078 | 2.112 | 2.123 | 2.093 | 2.126 | 2.094 | 2.100 | 2.081 | 2.081 | 2.082 | 2.081 | ||||
| B2PLYP=FULL | 2.209 | 2.346 | 2.092 | 2.295 | 2.097 | 2.097 | 2.097 | 2.113 | 2.113 | 2.086 | 2.076 | 2.112 | 2.122 | 2.091 | 2.126 | 2.091 | 2.099 | 2.078 | 2.078 | 2.081 | 2.080 | ||||
| B2PLYP=FULLultrafine | 2.208 | 2.346 | 2.092 | 2.295 | 2.097 | 2.096 | 2.097 | 2.113 | 2.113 | 2.085 | 2.076 | 2.112 | 2.122 | 2.090 | 2.126 | 2.091 | 2.099 | 2.078 | 2.078 | 2.081 | 2.080 | ||||
| Configuration interaction | CID | 2.327 | 2.062 | 2.273 | 2.066 | 2.077 | 2.049 | 2.097 | 2.064 | 2.076 | 2.054 | 2.054 | 2.055 | 2.054 | |||||||||||
| CISD | 2.333 | 2.065 | 2.278 | 2.068 | 2.079 | 2.050 | 2.099 | 2.065 | 2.077 | 2.055 | 2.054 | 2.055 | 2.055 | ||||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.361 | 2.078 | 2.311 | 2.078 | 2.078 | 2.079 | 2.093 | 2.093 | 2.076 | 2.064 | 2.097 | 2.112 | 2.078 | 2.122 | 2.078 | 2.091 | 2.068 | 2.068 | 2.068 | 2.069 | ||||
| Coupled Cluster | CCD | 2.342 | 2.070 | 2.291 | 2.073 | 2.073 | 2.072 | 2.085 | 2.085 | 2.072 | 2.059 | 2.091 | 2.105 | 2.073 | 2.115 | 2.073 | 2.083 | 2.064 | 2.064 | 2.064 | 2.065 | ||||
| CCSD | 2.075 | 2.075 | 2.075 | 2.089 | 2.089 | 2.073 | 2.061 | 2.094 | 2.108 | 2.075 | 2.063 | 2.117 | 2.075 | 2.063 | 2.086 | 2.066 | 2.066 | 2.066 | 2.066 | ||||||
| CCSD=FULL | 2.074 | 2.065 | 2.056 | 2.093 | 2.107 | 2.069 | 2.059 | 2.115 | 2.067 | 2.058 | 2.084 | 2.057 | 2.055 | 2.063 | 2.062 | ||||||||||
| CCSD(T)=FULL | dnf | ||||||||||||||||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.225 | 2.090 | 2.231 | 2.091 | 2.248 | 2.258 | 2.056 | ||
| density functional | BLYP | 2.124 | ||||||||
| B1B95 | 2.059 | |||||||||
| B3LYP | 2.284 | 2.137 | 2.284 | 2.135 | 2.303 | 2.304 | 2.090 | |||
| B3LYPultrafine | 2.090 | |||||||||
| B3PW91 | 2.072 | |||||||||
| mPW1PW91 | 2.066 | |||||||||
| M06-2X | 2.066 | |||||||||
| PBEPBE | 2.093 | |||||||||
| PBEPBEultrafine | 2.093 | |||||||||
| PBE1PBE | 2.064 | |||||||||
| HSEh1PBE | 2.066 | |||||||||
| TPSSh | 2.078 | |||||||||
| wB97X-D | 2.250 | 2.109 | 2.251 | 2.108 | 2.267 | 2.265 | 2.063 | |||
| B97D3 | 2.103 | |||||||||
| Moller Plesset perturbation | MP2 | 2.320 | 2.110 | 2.326 | 2.110 | 2.332 | 2.340 | 2.064 | ||
| MP2=FULL | 2.061 | |||||||||
| MP3 | 2.060 | |||||||||
| MP3=FULL | 2.058 | |||||||||
| B2PLYP | 2.079 | |||||||||
| B2PLYP=FULL | 2.078 | |||||||||
| B2PLYP=FULLultrafine | 2.078 | |||||||||
| Configuration interaction | CID | 2.051 | ||||||||
| CISD | 2.052 | |||||||||
| Quadratic configuration interaction | QCISD | 2.065 | ||||||||
| Coupled Cluster | CCD | 2.060 | ||||||||
| CCSD | 2.063 | |||||||||
| CCSD=FULL | 2.059 |