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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 1.182 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.170 |
|---|---|---|
| PM6 | 1.181 | |
| composite | G2 | 1.768 |
| G3 | 1.768 | |
| G3B3 | 1.191 | |
| G4 | 1.186 | |
| CBS-Q | 1.774 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.225 | 1.192 | 1.192 | 1.186 | 1.156 | 1.162 | 1.163 | 1.154 | 1.154 | 1.155 | 1.152 | 1.153 | 1.156 | 1.153 | 1.160 | 1.153 | 1.152 |
| density functional | LSDA | 1.274 | 1.230 | 1.230 | 1.215 | 1.193 | 1.193 | 1.192 | 1.180 | 1.180 | 1.186 | 1.187 | 1.179 | 1.188 | ||||
| BLYP | 1.291 | 1.247 | 1.247 | 1.226 | 1.204 | 1.200 | 1.199 | 1.187 | 1.187 | 1.193 | 1.193 | 1.183 | 1.194 | |||||
| B1B95 | 1.265 | 1.225 | 1.225 | 1.211 | 1.185 | 1.187 | 1.187 | 1.177 | 1.177 | 1.180 | 1.181 | 1.173 | 1.181 | 1.176 | ||||
| B3LYP | 1.273 | 1.230 | 1.230 | 1.215 | 1.191 | 1.191 | 1.191 | 1.180 | 1.184 | 1.177 | 1.178 | 1.185 | 1.177 | 1.187 | 1.177 | |||
| B3LYPultrafine | 1.191 | 1.191 | 1.177 | 1.182 | ||||||||||||||
| B3PW91 | 1.228 | 1.228 | 1.213 | 1.189 | 1.189 | 1.188 | 1.179 | 1.182 | 1.183 | 1.176 | 1.185 | 1.180 | ||||||
| mPW1PW91 | 1.225 | 1.225 | 1.211 | 1.186 | 1.186 | 1.186 | 1.177 | 1.177 | 1.179 | 1.181 | 1.174 | 1.183 | ||||||
| M06-2X | 1.226 | 1.184 | 1.178 | 1.173 | 1.176 | 1.175 | ||||||||||||
| PBEPBE | 1.244 | 1.198 | 1.198 | 1.197 | 1.186 | 1.186 | 1.192 | 1.184 | 1.191 | 1.184 | 1.184 | |||||||
| PBEPBEultrafine | 1.198 | |||||||||||||||||
| PBE1PBE | 1.186 | |||||||||||||||||
| HSEh1PBE | 1.224 | 1.186 | 1.186 | 1.175 | ||||||||||||||
| TPSSh | 1.195 | 1.194 | 1.189 | 1.185 | ||||||||||||||
| wB97X-D | 1.211 | 1.187 | 1.187 | 1.179 | 1.178 | 1.187 | 1.178 | 1.178 | ||||||||||
| B97D3 | 1.239 | 1.192 | 1.191 | 1.180 | 1.177 | 1.177 | 1.177 | 1.177 | 1.177 | |||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.274 | 1.274 | 1.247 | 1.203 | 1.210 | 1.210 | 1.191 | 1.194 | 1.192 | 1.193 | 1.199 | 1.182 | 1.203 | 1.190 | |||
| MP2=FULL | 1.274 | 1.274 | 1.246 | 1.203 | 1.210 | 1.209 | 1.194 | 1.191 | 1.199 | 1.187 | 1.186 | |||||||
| MP3 | 1.191 | 1.191 | ||||||||||||||||
| MP3=FULL | 1.190 | 1.190 | ||||||||||||||||
| MP4 | 1.286 | 1.213 | ||||||||||||||||
| B2PLYP | 1.196 | 1.189 | 1.186 | 1.174 | ||||||||||||||
| B2PLYP=FULLultrafine | 1.198 | 1.190 | 1.183 | 1.182 | ||||||||||||||
| Configuration interaction | CID | 1.221 | 1.183 | |||||||||||||||
| CISD | 1.224 | 1.184 | ||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.246 | 1.197 | 1.184 | 1.183 | 1.185 | 1.182 | 1.182 | ||||||||||
| Coupled Cluster | CCD | 1.236 | 1.193 | |||||||||||||||
| CCSD | 1.195 | 1.184 | 1.181 | 1.181 | ||||||||||||||
| CCSD=FULL | 1.195 | 1.182 | 1.178 | 1.177 | ||||||||||||||
| CCSD(T) | 1.204 | |||||||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.212 | 1.178 | 1.208 | 1.171 | 1.200 | 1.199 | 1.153 | ||
| density functional | B1B95 | 1.240 | 1.204 | |||||||
| B3LYP | 1.250 | 1.210 | 1.245 | 1.203 | 1.235 | 1.235 | 1.181 | |||
| PBEPBE | 1.190 | |||||||||
| Moller Plesset perturbation | MP2 | 1.286 | 1.228 | 1.277 | 1.286 | 1.271 | 1.271 | 1.188 |