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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 1.162 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.193 |
|---|---|---|
| PM3 | 1.175 | |
| PM6 | 1.165 | |
| composite | G2 | 1.145 |
| G3 | 1.145 | |
| G3B3 | 1.171 | |
| G4 | 1.163 | |
| CBS-Q | 1.140 |
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.183 | 1.162 | 1.162 | 1.167 | 1.145 | 1.145 | 1.144 | 1.136 | 1.136 | 1.137 | 1.134 | 1.135 | 1.141 | 1.135 | 1.133 | 1.142 | 1.135 | 1.133 | 1.141 | 1.135 |
| density functional | LSDA | 1.221 | 1.187 | 1.187 | 1.193 | 1.173 | 1.173 | 1.173 | 1.163 | 1.163 | 1.166 | 1.171 | 1.162 | 1.170 | |||||||
| BLYP | 1.236 | 1.199 | 1.199 | 1.206 | 1.185 | 1.185 | 1.185 | 1.175 | 1.175 | 1.177 | 1.172 | 1.175 | 1.182 | 1.174 | 1.181 | 1.174 | 1.181 | 1.173 | |||
| B1B95 | 1.213 | 1.181 | 1.181 | 1.187 | 1.166 | 1.166 | 1.166 | 1.157 | 1.156 | 1.158 | 1.154 | 1.156 | 1.163 | 1.155 | 1.162 | 1.155 | 1.162 | 1.155 | |||
| B3LYP | 1.219 | 1.186 | 1.186 | 1.192 | 1.171 | 1.171 | 1.171 | 1.162 | 1.161 | 1.163 | 1.159 | 1.161 | 1.168 | 1.160 | 1.158 | 1.168 | 1.160 | 1.158 | 1.168 | 1.160 | |
| B3LYPultrafine | 1.186 | 1.171 | 1.171 | 1.171 | 1.162 | 1.163 | 1.159 | 1.161 | 1.168 | 1.160 | 1.168 | 1.160 | 1.168 | 1.160 | |||||||
| B3PW91 | 1.217 | 1.186 | 1.186 | 1.191 | 1.170 | 1.170 | 1.169 | 1.160 | 1.160 | 1.162 | 1.157 | 1.159 | 1.167 | 1.159 | 1.166 | 1.159 | 1.166 | 1.159 | |||
| mPW1PW91 | 1.214 | 1.183 | 1.183 | 1.188 | 1.167 | 1.167 | 1.166 | 1.157 | 1.157 | 1.159 | 1.155 | 1.157 | 1.164 | 1.156 | 1.164 | 1.156 | 1.163 | 1.156 | |||
| M06-2X | 1.206 | 1.182 | 1.182 | 1.185 | 1.164 | 1.164 | 1.164 | 1.155 | 1.155 | 1.157 | 1.153 | 1.155 | 1.161 | 1.155 | 1.161 | 1.155 | 1.160 | 1.155 | |||
| PBEPBE | 1.231 | 1.198 | 1.198 | 1.203 | 1.182 | 1.182 | 1.182 | 1.173 | 1.173 | 1.175 | 1.170 | 1.172 | 1.179 | 1.172 | 1.179 | 1.172 | 1.179 | 1.172 | |||
| PBEPBEultrafine | 1.198 | 1.182 | 1.182 | 1.182 | 1.173 | 1.175 | 1.170 | 1.172 | 1.179 | 1.172 | 1.179 | 1.172 | 1.179 | 1.172 | |||||||
| PBE1PBE | 1.213 | 1.184 | 1.184 | 1.188 | 1.167 | 1.167 | 1.167 | 1.158 | 1.158 | 1.160 | 1.156 | 1.157 | 1.164 | 1.157 | 1.164 | 1.157 | 1.164 | 1.157 | |||
| HSEh1PBE | 1.214 | 1.183 | 1.183 | 1.188 | 1.167 | 1.167 | 1.167 | 1.158 | 1.158 | 1.160 | 1.156 | 1.157 | 1.164 | 1.157 | 1.164 | 1.157 | 1.164 | 1.157 | |||
| TPSSh | 1.222 | 1.191 | 1.191 | 1.196 | 1.175 | 1.175 | 1.174 | 1.165 | 1.165 | 1.167 | 1.162 | 1.165 | 1.172 | 1.164 | 1.162 | 1.171 | 1.164 | 1.162 | 1.171 | 1.164 | |
| wB97X-D | 1.214 | 1.181 | 1.181 | 1.187 | 1.167 | 1.166 | 1.166 | 1.157 | 1.157 | 1.159 | 1.154 | 1.156 | 1.163 | 1.156 | 1.154 | 1.163 | 1.155 | 1.154 | 1.163 | 1.155 | |
| B97D3 | 1.231 | 1.196 | 1.196 | 1.201 | 1.179 | 1.179 | 1.179 | 1.170 | 1.170 | 1.172 | 1.167 | 1.169 | 1.176 | 1.168 | 1.166 | 1.176 | 1.168 | 1.167 | 1.176 | 1.168 | |
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.223 | 1.198 | 1.198 | 1.207 | 1.181 | 1.180 | 1.181 | 1.169 | 1.168 | 1.168 | 1.165 | 1.168 | 1.176 | 1.168 | 1.164 | 1.179 | 1.168 | dnf | 1.178 | 1.168 |
| MP2=FULL | 1.223 | 1.198 | 1.198 | 1.207 | 1.180 | 1.179 | 1.180 | 1.168 | 1.167 | 1.165 | 1.163 | 1.167 | 1.175 | 1.165 | 1.162 | 1.178 | 1.164 | 1.162 | 1.177 | 1.163 | |
| MP3 | 1.169 | 1.168 | 1.152 | 1.154 | 1.163 | 1.154 | 1.165 | 1.154 | |||||||||||||
| MP3=FULL | 1.184 | 1.184 | 1.193 | 1.168 | 1.167 | 1.167 | 1.155 | 1.154 | 1.153 | 1.150 | 1.154 | 1.163 | 1.151 | 1.165 | 1.150 | 1.164 | 1.150 | ||||
| MP4 | 1.210 | 1.189 | 1.177 | 1.173 | 1.176 | 1.184 | 1.175 | 1.187 | 1.176 | 1.187 | 1.176 | ||||||||||
| MP4=FULL | 1.210 | 1.188 | 1.176 | 1.170 | 1.184 | 1.172 | 1.186 | 1.171 | 1.186 | 1.170 | |||||||||||
| B2PLYP | 1.222 | 1.191 | 1.191 | 1.199 | 1.175 | 1.175 | 1.175 | 1.165 | 1.164 | 1.166 | 1.162 | 1.164 | 1.171 | 1.164 | 1.172 | 1.164 | 1.172 | 1.164 | |||
| B2PLYP=FULL | 1.222 | 1.191 | 1.191 | 1.199 | 1.175 | 1.175 | 1.175 | 1.165 | 1.164 | 1.165 | 1.161 | 1.164 | 1.171 | 1.163 | 1.172 | 1.163 | 1.172 | 1.162 | |||
| B2PLYP=FULLultrafine | 1.222 | 1.191 | 1.191 | 1.199 | 1.175 | 1.175 | 1.175 | 1.165 | 1.164 | 1.165 | 1.161 | 1.164 | 1.171 | 1.163 | 1.172 | 1.163 | 1.172 | 1.162 | |||
| Configuration interaction | CID | 1.182 | 1.182 | 1.190 | 1.164 | 1.152 | 1.147 | 1.159 | 1.149 | 1.160 | 1.149 | ||||||||||
| CISD | 1.185 | 1.185 | 1.193 | 1.166 | 1.153 | 1.148 | 1.161 | 1.151 | 1.161 | 1.150 | |||||||||||
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.197 | 1.197 | 1.207 | 1.178 | 1.177 | 1.178 | 1.165 | 1.165 | 1.164 | 1.160 | 1.164 | 1.173 | 1.162 | 1.175 | 1.163 | 1.174 | 1.162 | |||
| QCISD(T) | 1.182 | 1.170 | 1.165 | 1.169 | 1.177 | 1.168 | 1.180 | 1.168 | 1.179 | 1.168 | |||||||||||
| QCISD(T)=FULL | 1.181 | 1.180 | 1.163 | 1.177 | 1.165 | 1.162 | 1.179 | 1.164 | 1.162 | 1.178 | 1.163 | ||||||||||
| Coupled Cluster | CCD | 1.189 | 1.189 | 1.199 | 1.172 | 1.171 | 1.172 | 1.159 | 1.158 | 1.159 | 1.155 | 1.158 | 1.167 | 1.157 | 1.169 | 1.157 | 1.168 | 1.157 | |||
| CCSD | 1.175 | 1.174 | 1.175 | 1.162 | 1.162 | 1.161 | 1.157 | 1.161 | 1.170 | 1.160 | 1.156 | 1.172 | 1.160 | 1.156 | 1.171 | 1.160 | |||||
| CCSD=FULL | 1.174 | 1.159 | 1.155 | 1.160 | 1.169 | 1.157 | 1.154 | 1.171 | 1.156 | dnf | 1.171 | 1.155 | |||||||||
| CCSD(T) | 1.181 | 1.180 | 1.181 | 1.169 | 1.168 | 1.168 | 1.164 | 1.168 | 1.176 | 1.167 | 1.163 | 1.179 | 1.167 | 1.164 | 1.178 | 1.167 | |||||
| CCSD(T)=FULL | 1.180 | 1.162 | 1.167 | 1.176 | 1.164 | 1.161 | 1.178 | 1.163 | 1.161 | 1.177 | 1.162 | ||||||||||
| 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 | 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 | 1.180 | 1.156 | 1.177 | 1.149 | 1.171 | 1.171 | 1.134 | ||
| density functional | BLYP | 1.173 | ||||||||
| B1B95 | 1.203 | 1.181 | 1.154 | |||||||
| B3LYP | 1.209 | 1.184 | 1.205 | 1.177 | 1.198 | 1.198 | 1.159 | |||
| B3LYPultrafine | 1.159 | |||||||||
| B3PW91 | 1.158 | |||||||||
| mPW1PW91 | 1.156 | |||||||||
| M06-2X | 1.154 | |||||||||
| PBEPBE | 1.171 | |||||||||
| PBEPBEultrafine | 1.171 | |||||||||
| PBE1PBE | 1.156 | |||||||||
| HSEh1PBE | 1.156 | |||||||||
| TPSSh | 1.163 | |||||||||
| wB97X-D | 1.200 | 1.177 | 1.197 | 1.170 | 1.191 | 1.191 | 1.155 | |||
| B97D3 | 1.167 | |||||||||
| Moller Plesset perturbation | MP2 | 1.227 | 1.194 | 1.220 | 1.186 | 1.215 | 1.215 | 1.166 | ||
| MP2=FULL | 1.164 | |||||||||
| MP3 | 1.153 | |||||||||
| MP3=FULL | 1.151 | |||||||||
| MP4 | 1.174 | |||||||||
| MP4=FULL | 1.172 | |||||||||
| B2PLYP | 1.163 | |||||||||
| B2PLYP=FULL | 1.162 | |||||||||
| B2PLYP=FULLultrafine | 1.162 | |||||||||
| Configuration interaction | CID | 1.148 | ||||||||
| CISD | 1.149 | |||||||||
| Quadratic configuration interaction | QCISD | 1.161 | ||||||||
| QCISD(T) | 1.167 | |||||||||
| QCISD(T)=FULL | 1.165 | |||||||||
| Coupled Cluster | CCD | 1.156 | ||||||||
| CCSD | 1.159 | |||||||||
| CCSD=FULL | 1.157 | |||||||||
| CCSD(T) | 1.166 | |||||||||
| CCSD(T)=FULL | 1.164 |