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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 1.208 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.087 |
|---|---|---|
| PM3 | 1.170 | |
| PM6 | 1.136 | |
| composite | G2 | 1.166 |
| G3 | 1.166 | |
| G3B3 | 1.206 | |
| G3MP2 | 1.168 | |
| G4 | 1.198 | |
| CBS-Q | 1.155 |
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.222 | 1.242 | 1.242 | 1.193 | 1.166 | 1.166 | 1.165 | 1.154 | 1.154 | 1.156 | 1.158 | 1.158 | 1.157 | 1.157 | 1.155 | 1.154 | 1.158 | 1.155 | 1.153 | 1.159 | 1.159 | 1.158 | 1.159 | 1.164 | 1.162 | 1.155 |
| ROHF | 1.217 | 1.237 | 1.240 | 1.189 | 1.163 | 1.163 | 1.163 | 1.151 | 1.157 | 1.159 | 1.151 | 1.158 | 1.154 | 1.152 | 1.158 | 1.162 | 1.160 | 1.158 | 1.154 | 1.152 | 1.151 | 1.159 | 1.156 | 1.153 | |||
| density functional | LSDA | 1.294 | 1.306 | 1.306 | 1.259 | 1.216 | 1.216 | 1.214 | 1.206 | 1.206 | 1.207 | 1.201 | 1.201 | 1.206 | 1.210 | 1.205 | 1.203 | 1.207 | 1.204 | 1.202 | 1.208 | 1.204 | 1.203 | 1.203 | 1.207 | 1.204 | |
| BLYP | 1.319 | 1.335 | 1.335 | 1.291 | 1.217 | 1.242 | 1.242 | 1.234 | 1.234 | 1.234 | 1.228 | 1.228 | 1.236 | 1.237 | 1.234 | 1.230 | 1.234 | 1.231 | 1.229 | 1.234 | 1.232 | 1.229 | 1.231 | 1.234 | 1.231 | ||
| B1B95 | 1.276 | 1.293 | 1.293 | 1.243 | 1.203 | 1.203 | 1.202 | 1.193 | 1.193 | 1.195 | 1.192 | 1.192 | 1.195 | 1.197 | 1.194 | 1.192 | 1.196 | 1.193 | 1.192 | 1.196 | 1.194 | 1.192 | 1.194 | 1.196 | 1.194 | ||
| B3LYP | 1.290 | 1.305 | 1.305 | 1.258 | 1.216 | 1.216 | 1.215 | 1.207 | 1.207 | 1.207 | 1.203 | 1.203 | 1.208 | 1.210 | 1.206 | 1.204 | 1.208 | 1.205 | 1.203 | 1.208 | 1.206 | 1.204 | 1.205 | 1.212 | 1.209 | 1.206 | |
| B3LYPultrafine | 1.285 | 1.300 | 1.300 | 1.255 | 1.216 | 1.215 | 1.215 | 1.206 | 1.206 | 1.206 | 1.203 | 1.203 | 1.208 | 1.210 | 1.206 | 1.204 | 1.208 | 1.205 | 1.204 | 1.208 | 1.206 | dnf | 1.205 | 1.209 | 1.206 | ||
| B3PW91 | 1.284 | 1.300 | 1.300 | 1.251 | 1.210 | 1.210 | 1.208 | 1.200 | 1.200 | 1.201 | 1.197 | 1.197 | 1.201 | 1.203 | 1.200 | 1.198 | 1.202 | 1.199 | 1.197 | 1.201 | 1.199 | 1.197 | 1.199 | 1.202 | 1.199 | ||
| mPW1PW91 | 1.277 | 1.294 | 1.294 | 1.244 | 1.204 | 1.204 | 1.203 | 1.194 | 1.194 | 1.196 | 1.192 | 1.192 | 1.196 | 1.198 | 1.195 | 1.193 | 1.197 | 1.194 | 1.192 | 1.196 | 1.194 | 1.192 | 1.194 | 1.197 | 1.194 | ||
| M06-2X | 1.262 | 1.287 | dnf | 1.234 | 1.197 | 1.197 | 1.196 | 1.188 | 1.188 | 1.189 | 1.186 | 1.188 | 1.189 | 1.191 | 1.189 | 1.188 | 1.190 | 1.188 | 1.188 | 1.191 | 1.190 | 1.188 | 1.190 | 1.192 | 1.190 | ||
| PBEPBE | 1.307 | 1.327 | 1.327 | 1.279 | 1.231 | 1.231 | 1.230 | 1.223 | 1.223 | 1.223 | 1.217 | 1.217 | 1.224 | 1.226 | 1.223 | 1.219 | 1.223 | 1.221 | 1.218 | 1.223 | 1.220 | 1.218 | 1.220 | 1.211 | 1.222 | 1.220 | |
| PBEPBEultrafine | 1.301 | 1.321 | 1.321 | 1.275 | 1.231 | 1.228 | 1.229 | 1.220 | 1.220 | 1.221 | 1.217 | 1.217 | 1.222 | 1.226 | 1.223 | 1.219 | 1.224 | 1.221 | 1.218 | 1.223 | 1.220 | dnf | 1.220 | 1.222 | 1.220 | ||
| PBE1PBE | 1.276 | 1.294 | 1.294 | 1.244 | 1.204 | 1.204 | 1.203 | 1.194 | 1.194 | 1.196 | 1.192 | 1.192 | 1.196 | 1.197 | 1.195 | 1.193 | 1.196 | 1.194 | 1.192 | 1.196 | 1.194 | 1.192 | 1.194 | 1.196 | 1.194 | ||
| HSEh1PBE | 1.276 | 1.250 | 1.294 | 1.245 | 1.204 | 1.204 | 1.203 | 1.194 | 1.194 | 1.196 | 1.192 | 1.192 | 1.196 | 1.198 | 1.189 | 1.193 | 1.197 | 1.194 | 1.192 | 1.196 | 1.194 | 1.192 | 1.194 | 1.197 | 1.194 | ||
| TPSSh | 1.287 | 1.309 | 1.309 | 1.262 | 1.209 | 1.218 | 1.207 | 1.209 | 1.209 | 1.210 | 1.207 | 1.212 | 1.212 | 1.199 | 1.208 | 1.212 | 1.209 | 1.208 | 1.212 | 1.209 | 1.208 | 1.209 | 1.212 | 1.209 | |||
| wB97X-D | 1.275 | 1.286 | 1.289 | 1.240 | 1.210 | 1.205 | 1.210 | 1.196 | 1.205 | 1.198 | 1.194 | 1.207 | 1.210 | 1.206 | 1.194 | 1.199 | 1.205 | 1.194 | 1.198 | 1.196 | 1.194 | 1.199 | 1.196 | ||||
| B97D3 | 1.300 | 1.325 | 1.319 | 1.272 | 1.227 | 1.225 | 1.225 | 1.216 | 1.217 | 1.217 | 1.213 | 1.219 | 1.219 | dnf | 1.214 | 1.219 | 1.215 | 1.213 | 1.219 | 1.216 | 1.214 | 1.219 | 1.216 | ||||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.348 | 1.487 | 1.487 | dnf | 1.285 | 1.275 | 1.274 | 1.272 | 1.249 | 1.249 | 1.218 | 1.218 | 1.258 | 1.259 | 1.250 | 1.243 | 1.260 | 1.250 | 1.243 | 1.232 | 1.224 | 1.219 | 1.224 | 1.216 | 1.234 | 1.225 |
| MP2=FULL | 1.348 | 1.487 | 1.487 | dnf | 1.274 | 1.274 | 1.273 | 1.248 | 1.248 | 1.247 | 1.216 | 1.216 | 1.258 | 1.258 | 1.245 | 1.240 | 1.259 | 1.231 | 1.240 | 1.231 | 1.222 | 1.216 | 1.222 | 1.215 | 1.233 | 1.219 | |
| ROMP2 | 1.308 | 1.421 | 1.421 | 1.417 | 1.270 | 1.270 | 1.276 | 1.247 | 1.247 | 1.247 | 1.246 | 1.246 | 1.259 | 1.254 | 1.251 | 1.246 | 1.264 | 1.254 | 1.247 | 1.254 | 1.250 | 1.253 | 1.264 | 1.254 | |||
| MP3 | 1.293 | 1.300 | 1.300 | 1.251 | 1.218 | 1.211 | 1.212 | 1.191 | 1.191 | 1.194 | 1.189 | 1.189 | 1.197 | 1.198 | 1.192 | 1.188 | 1.201 | 1.193 | 1.188 | 1.197 | 1.191 | 1.188 | 1.192 | 1.201 | 1.193 | ||
| MP3=FULL | 1.208 | 1.206 | 1.196 | 1.198 | 1.189 | 1.197 | 1.190 | 1.186 | 1.190 | 1.201 | 1.188 | ||||||||||||||||
| MP4 | 1.285 | 1.411 | 1.362 | 1.314 | 1.265 | 1.240 | 1.242 | 1.223 | 1.246 | 1.222 | 1.221 | 1.221 | 1.257 | 1.250 | 1.250 | 1.222 | 1.254 | 1.251 | 1.222 | 1.227 | 1.226 | 1.221 | 1.227 | 1.231 | 1.227 | ||
| MP4=FULL | 1.285 | 1.411 | 1.362 | 1.314 | 1.264 | 1.240 | 1.242 | 1.222 | 1.245 | 1.221 | 1.218 | 1.218 | 1.250 | 1.245 | 1.219 | 1.253 | 1.244 | 1.219 | 1.226 | 1.224 | 1.220 | 1.225 | 1.230 | 1.221 | |||
| B2PLYP | 1.291 | 1.332 | 1.332 | 1.282 | 1.215 | 1.226 | 1.228 | 1.214 | 1.214 | 1.215 | 1.212 | 1.212 | 1.219 | 1.218 | 1.215 | 1.213 | 1.219 | 1.215 | 1.212 | 1.218 | 1.215 | 1.212 | 1.215 | 1.219 | 1.215 | ||
| B2PLYP=FULL | 1.291 | 1.332 | 1.332 | 1.282 | 1.226 | 1.226 | 1.228 | 1.214 | 1.214 | 1.214 | 1.211 | 1.219 | 1.218 | 1.214 | 1.219 | 1.214 | 1.217 | 1.214 | 1.212 | 1.214 | 1.219 | 1.214 | |||||
| B2PLYP=FULLultrafine | 1.291 | 1.332 | 1.332 | 1.282 | 1.236 | 1.226 | 1.228 | 1.214 | 1.214 | 1.214 | 1.211 | 1.219 | 1.227 | 1.222 | 1.219 | 1.221 | 1.217 | 1.214 | dnf | 1.219 | 1.214 | ||||||
| Configuration interaction | CID | 1.278 | 1.314 | 1.314 | 1.260 | 1.211 | 1.206 | 1.206 | 1.191 | 1.186 | 1.188 | 1.182 | 1.182 | 1.192 | 1.193 | 1.185 | 1.181 | 1.195 | 1.186 | 1.181 | 1.192 | 1.185 | 1.181 | 1.185 | 1.195 | 1.186 | |
| CISD | 1.278 | 1.321 | 1.321 | 1.267 | 1.214 | 1.209 | 1.194 | 1.190 | 1.191 | 1.186 | 1.186 | 1.196 | 1.196 | 1.189 | 1.185 | 1.199 | 1.189 | 1.185 | 1.196 | 1.188 | 1.184 | 1.189 | 1.198 | 1.189 | |||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.284 | 1.350 | 1.350 | 1.296 | 1.233 | 1.233 | 1.232 | 1.212 | 1.212 | 1.213 | 1.199 | 1.199 | 1.219 | 1.219 | 1.211 | 1.199 | 1.220 | 1.211 | 1.199 | 1.208 | 1.202 | 1.198 | 1.203 | 1.212 | 1.204 | |
| QCISD(T) | 1.286 | 1.333 | 1.333 | 1.285 | 1.246 | 1.230 | 1.232 | 1.211 | 1.211 | 1.212 | 1.209 | 1.209 | 1.233 | 1.232 | 1.227 | 1.209 | 1.234 | 1.227 | 1.209 | 1.217 | 1.213 | 1.214 | 1.221 | 1.214 | |||
| QCISD(T)=FULL | 1.229 | 1.231 | 1.216 | 1.210 | 1.207 | 1.221 | 1.209 | 1.207 | 1.216 | 1.211 | 1.221 | 1.209 | |||||||||||||||
| QCISD(TQ) | dnf | 1.333 | 1.333 | 1.286 | 1.231 | 1.231 | 1.233 | 1.211 | 1.211 | 1.213 | 1.209 | 1.209 | 1.217 | 1.213 | 1.208 | 1.222 | 1.214 | 1.209 | |||||||||
| QCISD(TQ)=FULL | 1.230 | dnf | 1.222 | 1.209 | |||||||||||||||||||||||
| Coupled Cluster | CCD | 1.284 | 1.338 | 1.338 | 1.282 | 1.226 | 1.226 | 1.224 | 1.204 | 1.204 | 1.206 | 1.192 | 1.192 | 1.210 | 1.212 | 1.204 | 1.191 | 1.213 | 1.203 | 1.191 | 1.201 | 1.195 | 1.191 | 1.195 | 1.205 | 1.196 | |
| CCSD | 1.284 | 1.317 | 1.317 | 1.271 | 1.231 | 1.220 | 1.221 | 1.200 | 1.200 | 1.202 | 1.198 | 1.198 | 1.216 | 1.217 | 1.209 | 1.204 | 1.219 | 1.209 | 1.203 | 1.206 | 1.200 | 1.196 | 1.201 | 1.210 | 1.202 | ||
| CCSD=FULL | 1.284 | 1.317 | 1.317 | 1.271 | 1.230 | 1.219 | 1.221 | 1.199 | 1.199 | 1.201 | 1.195 | 1.195 | 1.216 | 1.217 | 1.206 | 1.201 | 1.218 | 1.204 | 1.201 | 1.206 | 1.199 | 1.194 | 1.199 | 1.210 | 1.197 | ||
| CCSD(T) | 1.286 | 1.331 | 1.331 | 1.283 | 1.245 | 1.229 | 1.231 | 1.210 | 1.210 | 1.212 | 1.208 | 1.208 | 1.232 | 1.231 | 1.226 | 1.220 | 1.234 | 1.226 | 1.220 | 1.216 | 1.212 | 1.213 | 1.220 | 1.213 | |||
| CCSD(T)=FULL | 1.286 | 1.331 | 1.331 | 1.283 | 1.244 | 1.229 | 1.230 | 1.209 | 1.209 | 1.210 | 1.206 | 1.206 | 1.232 | 1.231 | 1.222 | 1.218 | 1.233 | 1.220 | 1.218 | 1.215 | 1.210 | 1.206 | 1.211 | 1.220 | 1.208 | ||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | 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 | 1.214 | 1.181 | 1.212 | 1.175 | 1.204 | 1.204 | 1.152 | ||
| ROHF | 1.217 | 1.184 | 1.214 | 1.179 | 1.207 | 1.207 | ||||
| density functional | LSDA | 1.285 | 1.239 | 1.281 | 1.234 | 1.270 | 1.270 | |||
| BLYP | 1.304 | 1.258 | 1.301 | 1.253 | 1.300 | 1.300 | 1.230 | |||
| B1B95 | 1.263 | 1.221 | 1.256 | 1.212 | 1.254 | 1.254 | 1.193 | |||
| B3LYP | 1.277 | 1.234 | 1.275 | 1.229 | 1.270 | 1.270 | 1.218 | |||
| B3LYPultrafine | 1.276 | 1.233 | 1.273 | 1.228 | 1.268 | 1.268 | 1.204 | |||
| B3PW91 | 1.267 | 1.224 | 1.264 | 1.219 | 1.260 | 1.260 | 1.198 | |||
| mPW1PW91 | 1.260 | 1.219 | 1.257 | 1.214 | 1.254 | 1.254 | 1.193 | |||
| M06-2X | 1.247 | 1.209 | 1.243 | 1.202 | 1.247 | 1.247 | 1.188 | |||
| PBEPBE | 1.290 | 1.244 | 1.287 | 1.239 | 1.287 | 1.287 | 1.217 | |||
| PBEPBEultrafine | 1.290 | 1.244 | 1.287 | 1.239 | 1.287 | 1.287 | 1.219 | |||
| PBE1PBE | 1.260 | 1.218 | 1.256 | 1.213 | 1.254 | 1.254 | 1.193 | |||
| HSEh1PBE | 1.261 | 1.219 | 1.258 | 1.214 | 1.255 | 1.255 | 1.193 | |||
| TPSSh | 1.208 | |||||||||
| wB97X-D | 1.261 | 1.223 | 1.258 | 1.218 | 1.252 | 1.252 | 1.195 | |||
| B97D3 | 1.214 | |||||||||
| Moller Plesset perturbation | MP2 | 1.436 | 1.293 | 1.428 | 1.289 | 1.478 | 1.477 | 1.264 | ||
| MP2=FULL | 1.351 | 1.264 | 1.345 | 1.259 | 1.356 | 1.355 | 1.222 | |||
| ROMP2 | 1.425 | 1.293 | 1.419 | 1.289 | 1.448 | 1.448 | ||||
| MP3 | 1.279 | 1.231 | 1.270 | 1.224 | 1.267 | 1.267 | ||||
| MP4 | 1.318 | 1.256 | 1.318 | 1.253 | 1.324 | 1.325 | ||||
| MP4=FULL | 1.318 | 1.256 | 1.318 | 1.253 | 1.324 | 1.324 | ||||
| B2PLYP | 1.300 | 1.245 | 1.297 | 1.240 | 1.297 | 1.297 | 1.214 | |||
| B2PLYP=FULL | 1.214 | |||||||||
| B2PLYP=FULLultrafine | 1.214 | |||||||||
| Configuration interaction | CID | 1.275 | 1.224 | 1.268 | 1.217 | 1.266 | 1.266 | |||
| CISD | 1.280 | 1.227 | 1.273 | 1.220 | 1.272 | 1.271 | ||||
| Quadratic configuration interaction | QCISD | 1.296 | 1.240 | 1.290 | 1.234 | 1.290 | 1.290 | |||
| QCISD(T) | 1.303 | 1.248 | 1.298 | 1.243 | 1.299 | 1.299 | ||||
| QCISD(TQ) | 1.307 | 1.250 | 1.300 | 1.244 | 1.302 | 1.302 | ||||
| Coupled Cluster | CCD | 1.287 | 1.233 | 1.280 | 1.227 | 1.280 | 1.279 | |||
| CCSD | 1.293 | 1.239 | 1.287 | 1.233 | 1.287 | 1.287 | ||||
| CCSD=FULL | 1.293 | 1.239 | 1.287 | 1.233 | 1.287 | 1.286 | ||||
| CCSD(T) | 1.302 | 1.247 | 1.297 | 1.242 | 1.298 | 1.298 | ||||
| CCSD(T)=FULL | 1.302 | 1.247 | 1.297 | 1.242 | 1.298 | 1.297 |