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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 2.157 Å
| Display Options |
|---|
| semi-empirical | PM3 | 2.164 |
|---|---|---|
| PM6 | 2.227 | |
| composite | G2 | 2.158 |
| G3 | 2.155 | |
| G3B3 | 2.196 | |
| G4 | 2.181 | |
| CBS-Q | 2.160 |
| 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(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.196 | 2.313 | 2.153 | 2.290 | 2.157 | 2.157 | 2.153 | 2.162 | 2.162 | 2.124 | 2.139 | 2.164 | 2.162 | 2.145 | 2.142 | 2.163 | 2.145 | 2.141 | 2.142 | 2.163 | 2.145 |
| density functional | LSDA | 2.141 | ||||||||||||||||||||
| BLYP | 2.266 | 2.366 | 2.211 | 2.360 | 2.225 | 2.225 | 2.221 | 2.235 | 2.235 | 2.183 | 2.205 | 2.235 | 2.231 | 2.213 | 2.230 | 2.213 | 2.208 | 2.230 | 2.213 | |||
| B1B95 | 2.219 | 2.154 | 2.154 | 2.297 | 2.163 | 2.163 | 2.158 | 2.168 | 2.168 | 2.125 | dnf | 2.169 | 2.166 | 2.148 | 2.166 | 2.149 | 2.145 | 2.166 | 2.149 | |||
| B3LYP | 2.241 | 2.337 | 2.183 | 2.327 | 2.194 | 2.194 | 2.190 | 2.201 | 2.201 | 2.155 | 2.174 | 2.202 | 2.199 | 2.181 | 2.177 | 2.198 | 2.181 | 2.177 | 2.177 | 2.198 | 2.181 | |
| B3LYPultrafine | 2.337 | 2.194 | 2.194 | 2.190 | 2.201 | 2.155 | 2.174 | 2.202 | 2.199 | 2.181 | 2.198 | 2.181 | 2.177 | 2.198 | 2.181 | |||||||
| B3PW91 | 2.230 | 2.322 | 2.165 | 2.309 | 2.175 | 2.175 | 2.169 | 2.179 | 2.179 | 2.136 | 2.153 | 2.180 | 2.178 | 2.160 | 2.177 | 2.160 | 2.156 | 2.177 | 2.160 | |||
| mPW1PW91 | 2.223 | 2.316 | 2.159 | 2.300 | 2.167 | 2.167 | 2.162 | 2.171 | 2.171 | 2.130 | 2.146 | 2.172 | 2.170 | 2.153 | 2.170 | 2.153 | 2.149 | 2.170 | 2.153 | |||
| M06-2X | 2.211 | 2.314 | 2.161 | 2.294 | 2.164 | 2.164 | 2.159 | 2.170 | 2.170 | 2.129 | 2.146 | 2.173 | 2.168 | 2.153 | 2.168 | 2.154 | 2.150 | 2.169 | 2.154 | |||
| PBEPBE | 2.246 | 2.341 | 2.182 | 2.331 | 2.193 | 2.193 | 2.189 | 2.200 | 2.200 | 2.152 | 2.172 | 2.201 | 2.197 | 2.179 | 2.197 | 2.180 | 2.175 | 2.197 | 2.180 | |||
| PBEPBEultrafine | 2.341 | 2.193 | 2.193 | 2.189 | 2.200 | 2.152 | 2.172 | 2.201 | 2.197 | 2.179 | 2.197 | 2.180 | 2.175 | 2.197 | 2.180 | |||||||
| PBE1PBE | 2.221 | 2.157 | 2.157 | 2.299 | 2.165 | 2.165 | 2.160 | 2.169 | 2.169 | 2.127 | 2.144 | 2.170 | 2.168 | 2.151 | 2.168 | 2.151 | 2.147 | 2.168 | 2.151 | |||
| HSEh1PBE | 2.222 | 2.318 | 2.160 | 2.304 | 2.169 | 2.169 | 2.164 | 2.173 | 2.173 | 2.131 | 2.147 | 2.174 | 2.172 | 2.154 | 2.172 | 2.155 | 2.150 | 2.172 | 2.155 | |||
| TPSSh | 2.237 | 2.330 | 2.172 | 2.317 | 2.180 | 2.180 | 2.175 | 2.185 | 2.185 | 2.141 | 2.158 | 2.187 | 2.184 | 2.166 | 2.162 | 2.184 | 2.166 | 2.162 | 2.162 | 2.184 | 2.166 | |
| wB97X-D | 2.221 | 2.308 | 2.158 | 2.292 | 2.165 | 2.165 | 2.160 | 2.170 | 2.170 | 2.129 | 2.146 | 2.171 | 2.168 | 2.153 | 2.150 | 2.169 | 2.154 | 2.150 | 2.149 | 2.169 | 2.153 | |
| B97D3 | 2.259 | 2.350 | 2.190 | 2.340 | 2.203 | 2.203 | 2.198 | 2.210 | 2.210 | 2.161 | 2.181 | 2.210 | 2.207 | 2.188 | 2.184 | 2.206 | 2.188 | 2.184 | 2.183 | 2.206 | 2.188 | |
| 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(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.223 | 2.361 | 2.162 | 2.348 | 2.172 | 2.172 | 2.168 | 2.176 | 2.176 | 2.131 | 2.145 | 2.174 | 2.176 | 2.147 | 2.136 | 2.184 | 2.148 | 2.135 | 2.143 | 2.183 | 2.146 |
| MP2=FULL | 2.223 | 2.361 | 2.162 | 2.349 | 2.169 | 2.169 | 2.165 | 2.174 | 2.174 | 2.118 | 2.137 | 2.174 | 2.174 | 2.142 | 2.134 | 2.183 | 2.140 | 2.131 | 2.137 | 2.182 | 2.137 | |
| MP3 | 2.153 | |||||||||||||||||||||
| MP3=FULL | 2.149 | |||||||||||||||||||||
| MP4 | 2.159 | |||||||||||||||||||||
| MP4=FULL | 2.153 | |||||||||||||||||||||
| B2PLYP | 2.231 | 2.345 | 2.173 | 2.333 | 2.184 | 2.184 | 2.179 | 2.190 | 2.190 | 2.144 | 2.162 | 2.190 | 2.188 | 2.167 | 2.191 | 2.168 | 2.163 | 2.191 | 2.167 | |||
| B2PLYP=FULL | 2.231 | 2.345 | 2.173 | 2.333 | 2.183 | 2.183 | 2.178 | 2.189 | 2.189 | 2.140 | 2.159 | 2.190 | 2.188 | 2.165 | 2.191 | 2.165 | 2.161 | 2.191 | 2.164 | |||
| B2PLYP=FULLultrafine | 2.231 | 2.345 | 2.173 | 2.333 | 2.183 | 2.183 | 2.178 | 2.189 | 2.189 | 2.140 | 2.159 | 2.190 | 2.188 | 2.165 | 2.191 | 2.165 | 2.161 | 2.191 | 2.164 | |||
| Configuration interaction | CID | 2.356 | 2.160 | 2.343 | 2.169 | 2.171 | 2.139 | 2.172 | 2.142 | 2.139 | 2.175 | 2.140 | ||||||||||
| CISD | 2.359 | 2.161 | 2.346 | 2.170 | 2.172 | 2.140 | 2.173 | 2.142 | 2.139 | 2.176 | 2.141 | |||||||||||
| 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(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.380 | 2.174 | 2.369 | 2.183 | 2.183 | 2.179 | 2.187 | 2.187 | 2.140 | 2.155 | 2.186 | 2.188 | 2.158 | 2.194 | 2.158 | 2.154 | 2.194 | 2.157 | |||
| QCISD(T) | 2.190 | 2.195 | 2.162 | 2.194 | 2.195 | 2.164 | 2.202 | 2.166 | 2.161 | 2.202 | 2.164 | |||||||||||
| QCISD(T)=FULL | 2.187 | 2.183 | 2.155 | 2.194 | 2.159 | 2.149 | 2.201 | 2.158 | dnf | 2.155 | 2.201 | 2.154 | ||||||||||
| Coupled Cluster | CCD | 2.373 | 2.170 | 2.362 | 2.180 | 2.180 | 2.175 | 2.183 | 2.183 | 2.137 | 2.152 | 2.182 | 2.184 | 2.155 | 2.190 | 2.155 | 2.151 | 2.190 | 2.154 | |||
| CCSD | 2.183 | 2.183 | 2.178 | 2.186 | 2.186 | 2.139 | 2.154 | 2.185 | 2.188 | 2.157 | 2.145 | 2.193 | 2.157 | 2.143 | 2.154 | 2.193 | 2.156 | |||||
| CCSD=FULL | 2.180 | 2.128 | 2.148 | 2.185 | 2.186 | 2.152 | 2.142 | 2.192 | 2.150 | 2.140 | 2.148 | 2.192 | 2.147 | |||||||||
| CCSD(T) | 2.189 | 2.189 | 2.185 | 2.195 | 2.195 | 2.144 | 2.162 | 2.194 | 2.195 | 2.164 | 2.151 | 2.202 | 2.165 | 2.150 | 2.161 | 2.201 | 2.163 | |||||
| CCSD(T)=FULL | 2.186 | 2.155 | 2.194 | 2.194 | 2.159 | 2.148 | 2.201 | 2.158 | 2.146 | 2.155 | 2.200 | 2.153 | ||||||||||
| 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(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.274 | 2.276 | 2.299 | 2.288 | 2.143 | ||||
| density functional | BLYP | 2.209 | ||||||||
| B1B95 | 2.145 | |||||||||
| B3LYP | 2.324 | 2.325 | 2.345 | 2.331 | 2.177 | |||||
| B3LYPultrafine | 2.177 | |||||||||
| B3PW91 | 2.156 | |||||||||
| mPW1PW91 | 2.149 | |||||||||
| M06-2X | 2.151 | |||||||||
| PBEPBE | 2.175 | |||||||||
| PBEPBEultrafine | 2.175 | |||||||||
| PBE1PBE | 2.147 | |||||||||
| HSEh1PBE | 2.151 | |||||||||
| TPSSh | 2.162 | |||||||||
| wB97X-D | 2.290 | 2.291 | 2.311 | 2.297 | 2.149 | |||||
| B97D3 | 2.184 | |||||||||
| Moller Plesset perturbation | MP2 | 2.337 | 2.338 | 2.352 | 2.342 | 2.142 | ||||
| MP2=FULL | 2.140 | |||||||||
| B2PLYP | 2.163 | |||||||||
| B2PLYP=FULL | 2.162 | |||||||||
| B2PLYP=FULLultrafine | 2.162 | |||||||||
| Configuration interaction | CID | 2.138 | ||||||||
| CISD | 2.138 | |||||||||
| Quadratic configuration interaction | QCISD | 2.154 | ||||||||
| QCISD(T) | 2.160 | |||||||||
| QCISD(T)=FULL | 2.158 | |||||||||
| Coupled Cluster | CCD | 2.151 | ||||||||
| CCSD | 2.153 | |||||||||
| CCSD=FULL | 2.151 | |||||||||
| CCSD(T) | 2.160 | |||||||||
| CCSD(T)=FULL | 2.158 |