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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 1.187 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.225 |
|---|---|---|
| PM3 | 1.202 | |
| PM6 | 1.189 | |
| composite | G2 | 1.167 |
| G3 | 1.167 | |
| G3B3 | 1.187 | |
| G4 | 1.182 | |
| CBS-Q | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.201 | 1.172 | 1.185 | 1.185 | 1.167 | 1.167 | 1.169 | 1.159 | 1.159 | 1.160 | 1.160 | 1.159 | 1.163 | 1.160 | 1.165 | 1.160 | 1.161 | 1.160 |
| density functional | BLYP | 1.246 | 1.204 | 1.211 | 1.215 | 1.199 | 1.198 | 1.201 | 1.188 | 1.187 | 1.191 | 1.196 | 1.189 | 1.197 | |||||
| B1B95 | 1.227 | 1.200 | 1.202 | 1.184 | 1.185 | 1.188 | 1.177 | 1.177 | 1.179 | 1.183 | 1.177 | 1.183 | 1.176 | ||||||
| B3LYP | 1.232 | 1.192 | 1.201 | 1.204 | 1.187 | 1.187 | 1.190 | 1.178 | 1.180 | 1.179 | 1.179 | 1.185 | 1.180 | 1.186 | 1.180 | 1.180 | |||
| B3LYPultrafine | 1.187 | 1.190 | 1.179 | 1.181 | |||||||||||||||
| B3PW91 | 1.194 | 1.203 | 1.204 | 1.187 | 1.187 | 1.189 | 1.179 | 1.181 | 1.185 | 1.179 | 1.186 | 1.179 | |||||||
| mPW1PW91 | 1.192 | 1.202 | 1.185 | 1.185 | 1.187 | 1.176 | 1.176 | 1.179 | 1.183 | 1.178 | 1.184 | ||||||||
| M06-2X | 1.201 | 1.183 | 1.175 | 1.176 | 1.175 | 1.176 | |||||||||||||
| PBEPBE | 1.205 | 1.197 | 1.197 | 1.200 | 1.189 | 1.189 | 1.191 | 1.190 | 1.196 | 1.191 | 1.191 | ||||||||
| PBEPBEultrafine | 1.197 | ||||||||||||||||||
| PBE1PBE | 1.186 | ||||||||||||||||||
| HSEh1PBE | 1.192 | 1.185 | 1.188 | 1.178 | |||||||||||||||
| TPSSh | 1.190 | 1.191 | 1.185 | 1.184 | |||||||||||||||
| wB97X-D | 1.199 | 1.183 | 1.184 | 1.176 | 1.177 | 1.184 | 1.176 | 1.177 | |||||||||||
| B97D3 | 1.208 | 1.193 | 1.195 | 1.187 | 1.186 | 1.185 | 1.187 | 1.186 | 1.186 | ||||||||||
| 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(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.204 | 1.214 | 1.221 | 1.196 | 1.201 | 1.204 | 1.187 | 1.189 | 1.186 | 1.190 | 1.195 | 1.187 | 1.200 | 1.188 | 1.190 | |||
| MP2=FULL | 1.203 | 1.195 | 1.200 | 1.203 | 1.189 | 1.184 | 1.195 | 1.184 | 1.184 | 1.187 | |||||||||
| MP3 | 1.190 | 1.186 | |||||||||||||||||
| MP3=FULL | 1.185 | 1.186 | |||||||||||||||||
| MP4 | 1.205 | ||||||||||||||||||
| B2PLYP | 1.190 | 1.184 | 1.183 | 1.184 | |||||||||||||||
| B2PLYP=FULLultrafine | 1.192 | 1.189 | 1.183 | 1.183 | |||||||||||||||
| Configuration interaction | CID | 1.184 | |||||||||||||||||
| CISD | 1.185 | ||||||||||||||||||
| 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(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.203 | 1.193 | 1.186 | 1.186 | 1.183 | 1.183 | 1.183 | |||||||||||
| Coupled Cluster | CCD | 1.189 | |||||||||||||||||
| CCSD | 1.191 | 1.181 | 1.181 | 1.181 | |||||||||||||||
| CCSD=FULL | 1.190 | 1.178 | 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 | 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 | 1.200 | 1.179 | 1.198 | 1.172 | 1.189 | 1.190 | 1.158 | ||
| density functional | B1B95 | 1.220 | 1.200 | |||||||
| B3LYP | 1.223 | 1.201 | 1.220 | 1.195 | 1.212 | 1.212 | 1.180 | |||
| PBEPBE | 1.189 | |||||||||
| Moller Plesset perturbation | MP2 | 1.245 | 1.214 | 1.238 | 1.207 | 1.231 | 1.230 | 1.186 |