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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 1.202 Å
| Display Options |
|---|
| semi-empirical | PM3 | 2.439 |
|---|---|---|
| PM6 | 1.213 | |
| composite | G2 | 1.175 |
| G3 | 1.175 | |
| G3B3 | 1.208 | |
| G4 | 1.197 | |
| CBS-Q | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.267 | 1.221 | 1.221 | 1.205 | 1.175 | 1.175 | 1.175 | 1.168 | 1.168 | 1.168 | 1.166 | 1.169 | 1.169 | 1.167 | 1.172 | 2.368 | 1.167 |
| density functional | LSDA | 1.297 | 1.249 | 1.249 | 1.232 | 1.204 | 1.204 | 1.204 | 1.196 | 1.196 | 1.198 | 1.200 | 1.194 | 1.201 | ||||
| BLYP | 1.325 | 1.281 | 1.281 | 1.260 | 1.223 | 1.228 | 1.229 | 1.221 | 1.221 | 1.222 | 1.225 | 1.219 | 2.676 | |||||
| B1B95 | 1.290 | 1.248 | 1.248 | 1.230 | 1.198 | 1.200 | 1.201 | 1.194 | 1.194 | 1.194 | 1.196 | 1.190 | 1.195 | 1.192 | ||||
| B3LYP | 2.594 | 1.255 | 1.255 | 1.238 | 1.208 | 1.208 | 1.209 | 1.201 | 1.201 | 1.202 | 2.567 | 1.201 | 1.204 | 1.199 | 1.206 | 1.199 | ||
| B3LYPultrafine | 1.208 | 1.209 | 1.199 | 1.194 | ||||||||||||||
| B3PW91 | 1.294 | 1.251 | 1.251 | 1.232 | 1.203 | 1.203 | 1.203 | 1.196 | 1.196 | 1.197 | 1.199 | 1.194 | 2.541 | |||||
| mPW1PW91 | 1.289 | 1.246 | 1.246 | 1.228 | 1.199 | 1.199 | 1.199 | 1.192 | 1.192 | 1.193 | 1.195 | 1.191 | 2.518 | |||||
| M06-2X | 1.248 | 1.196 | 1.188 | |||||||||||||||
| PBEPBE | 1.312 | 1.271 | 1.271 | 1.250 | 1.220 | 1.220 | 1.220 | 1.213 | 1.213 | 1.213 | 2.616 | 1.216 | 1.211 | |||||
| PBEPBEultrafine | 1.220 | |||||||||||||||||
| PBE1PBE | 1.199 | |||||||||||||||||
| HSEh1PBE | 1.245 | 1.199 | 1.199 | 1.191 | ||||||||||||||
| TPSSh | 1.211 | 1.211 | 1.205 | 1.203 | ||||||||||||||
| wB97X-D | 1.233 | 1.201 | 1.201 | 1.195 | 1.195 | 1.201 | 1.193 | 1.194 | ||||||||||
| B97D3 | 1.245 | 1.213 | 1.213 | 1.207 | 1.204 | 1.209 | 1.205 | 1.207 | 1.207 | |||||||||
| 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 | 1.315 | 1.286 | 1.286 | 1.264 | 1.221 | 1.223 | 1.224 | 1.209 | 1.209 | 1.209 | 1.212 | 1.214 | 1.208 | 1.218 | 1.208 | ||
| MP2=FULL | 1.315 | 1.286 | 1.286 | 1.264 | 1.220 | 1.222 | 1.223 | 1.208 | 1.208 | 1.207 | 1.214 | 1.204 | ||||||
| MP3 | 1.201 | 1.200 | ||||||||||||||||
| MP3=FULL | 1.200 | 1.200 | ||||||||||||||||
| MP4 | 1.238 | 1.224 | 1.222 | 1.221 | ||||||||||||||
| B2PLYP | 1.217 | 1.205 | ||||||||||||||||
| B2PLYP=FULLultrafine | 1.217 | 1.211 | 1.205 | 1.205 | ||||||||||||||
| Configuration interaction | CID | 1.242 | 1.192 | 1.179 | ||||||||||||||
| CISD | 1.245 | 1.193 | 1.180 | |||||||||||||||
| 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 | 1.310 | 1.277 | 1.256 | 1.214 | 1.214 | 1.215 | 1.201 | 1.201 | 1.200 | 1.206 | 1.198 | ||||||
| QCISD(T) | 1.221 | 1.209 | ||||||||||||||||
| Coupled Cluster | CCD | 1.298 | 1.256 | 1.239 | 1.205 | 1.205 | 1.206 | 1.192 | 1.192 | 1.192 | 1.196 | 1.190 | ||||||
| CCSD | 1.210 | |||||||||||||||||
| CCSD(T) | 1.219 | 1.207 | 1.206 | |||||||||||||||
| 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 | 1.235 | 1.191 | 1.231 | 1.185 | 1.221 | 1.221 | 1.170 | ||
| density functional | B1B95 | 1.255 | 1.216 | |||||||
| B3LYP | 1.267 | 1.227 | 1.264 | 1.221 | 1.254 | 1.254 | 1.199 | |||
| PBEPBE | 1.208 | |||||||||
| Moller Plesset perturbation | MP2 | 1.297 | 1.242 | 1.291 | 1.237 | 1.285 | 1.285 | 1.207 |