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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 1.203 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.195 |
|---|---|---|
| PM3 | 1.190 | |
| composite | G2 | 1.185 |
| G3 | 1.185 | |
| G3B3 | 1.205 | |
| G4 | 1.199 | |
| CBS-Q | 1.188 |
| 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 | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.168 | 1.187 | 1.187 | 1.194 | 1.185 | 1.186 | 1.189 | 1.183 | 1.182 | 1.181 | 1.180 | 1.180 | 1.181 | 1.192 | 1.180 | 1.179 | 1.192 | 1.180 | 1.179 | 1.192 | 1.192 | 1.180 | ||
| density functional | LSDA | 1.200 | 1.200 | 1.202 | 1.199 | 1.200 | 1.200 | ||||||||||||||||||
| BLYP | 1.213 | 1.213 | 1.213 | 1.220 | 1.215 | 1.215 | 1.218 | 1.208 | 1.207 | 1.209 | 1.206 | 1.206 | 1.208 | 1.220 | 1.205 | 1.205 | 1.220 | 1.206 | 1.205 | 1.219 | 1.206 | ||||
| B1B95 | 1.197 | 1.201 | 1.201 | 1.208 | 1.202 | 1.202 | 1.205 | 1.197 | 1.196 | 1.197 | 1.194 | 1.194 | 1.196 | 1.207 | 1.194 | 1.193 | 1.207 | 1.194 | 1.194 | 1.207 | 1.194 | ||||
| B3LYP | 1.201 | 1.204 | 1.204 | 1.211 | 1.205 | 1.205 | 1.208 | 1.199 | 1.198 | 1.199 | 1.196 | 1.196 | 1.198 | 1.210 | 1.196 | 1.195 | 1.210 | 1.196 | 1.196 | 1.214 | 1.210 | 1.196 | |||
| B3LYPultrafine | 1.201 | 1.204 | 1.204 | 1.211 | 1.205 | 1.205 | 1.208 | 1.199 | 1.198 | 1.199 | 1.196 | 1.196 | 1.198 | 1.210 | 1.196 | 1.195 | 1.210 | 1.196 | 1.196 | 1.210 | 1.196 | ||||
| B3PW91 | 1.200 | 1.205 | 1.205 | 1.211 | 1.206 | 1.206 | 1.208 | 1.200 | 1.199 | 1.200 | 1.197 | 1.197 | 1.199 | 1.210 | 1.197 | 1.196 | 1.210 | 1.197 | 1.196 | 1.210 | 1.197 | ||||
| mPW1PW91 | 1.197 | 1.203 | 1.203 | 1.210 | 1.203 | 1.204 | 1.206 | 1.198 | 1.197 | 1.198 | 1.195 | 1.195 | 1.197 | 1.208 | 1.195 | 1.194 | 1.208 | 1.195 | 1.195 | 1.208 | 1.195 | ||||
| M06-2X | 1.193 | 1.202 | 1.202 | 1.207 | 1.202 | 1.202 | 1.205 | 1.197 | 1.196 | 1.195 | 1.194 | 1.194 | 1.196 | 1.207 | 1.194 | 1.193 | 1.206 | 1.194 | 1.193 | 1.206 | 1.194 | ||||
| PBEPBE | 1.212 | 1.214 | 1.214 | 1.221 | 1.216 | 1.216 | 1.219 | 1.209 | 1.209 | 1.210 | 1.207 | 1.207 | 1.209 | 1.220 | 1.207 | 1.206 | 1.220 | 1.207 | 1.207 | 1.225 | 1.220 | 1.207 | |||
| PBEPBEultrafine | 1.211 | 1.214 | 1.214 | 1.221 | 1.216 | 1.216 | 1.219 | 1.209 | 1.209 | 1.210 | 1.207 | 1.207 | 1.209 | 1.220 | 1.207 | 1.206 | 1.220 | 1.207 | 1.207 | 1.220 | 1.207 | ||||
| PBE1PBE | 1.197 | 1.204 | 1.204 | 1.210 | 1.204 | 1.204 | 1.207 | 1.199 | 1.199 | 1.199 | 1.196 | 1.197 | 1.198 | 1.209 | 1.196 | 1.196 | 1.209 | 1.197 | 1.196 | 1.209 | 1.197 | ||||
| HSEh1PBE | 1.197 | 1.204 | 1.204 | 1.210 | 1.204 | 1.205 | 1.207 | 1.199 | 1.198 | 1.199 | 1.196 | 1.196 | 1.198 | 1.209 | 1.196 | 1.195 | 1.209 | 1.196 | 1.196 | 1.209 | 1.196 | ||||
| TPSSh | 1.202 | 1.208 | 1.208 | 1.213 | 1.207 | 1.208 | 1.210 | 1.202 | 1.201 | 1.201 | 1.199 | 1.201 | 1.212 | 1.199 | 1.198 | 1.211 | 1.199 | 1.198 | 1.212 | 1.199 | |||||
| wB97X-D | 1.197 | 1.202 | 1.202 | 1.209 | 1.203 | 1.203 | 1.205 | 1.197 | 1.196 | 1.197 | 1.194 | 1.196 | 1.207 | 1.194 | 1.193 | 1.207 | 1.194 | 1.193 | 1.207 | 1.194 | |||||
| B97D3 | 1.210 | 1.212 | 1.212 | 1.219 | 1.213 | 1.214 | 1.216 | 1.207 | 1.207 | 1.207 | 1.205 | 1.206 | 1.218 | 1.204 | 1.204 | 1.218 | 1.205 | 1.204 | 1.218 | 1.205 | |||||
| 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 | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.218 | 1.222 | 1.222 | 1.232 | 1.218 | 1.219 | 1.221 | 1.216 | 1.215 | 1.212 | 1.211 | 1.211 | 1.211 | 1.230 | 1.211 | 1.209 | 1.232 | 1.212 | 1.209 | 1.228 | 1.210 | 1.234 | 1.232 | 1.212 |
| MP2=FULL | 1.218 | 1.222 | 1.222 | 1.232 | 1.216 | 1.217 | 1.220 | 1.215 | 1.214 | 1.209 | 1.208 | 1.209 | 1.210 | 1.229 | 1.207 | 1.206 | 1.231 | 1.208 | 1.206 | 1.227 | 1.208 | 1.233 | 1.231 | 1.208 | |
| MP3 | 1.205 | 1.210 | 1.210 | 1.219 | 1.206 | 1.207 | 1.209 | 1.204 | 1.204 | 1.200 | 1.199 | 1.199 | 1.199 | 1.218 | 1.200 | 1.196 | 1.220 | 1.200 | 1.197 | ||||||
| MP3=FULL | 1.182 | 1.187 | |||||||||||||||||||||||
| MP4 | 1.209 | 1.222 | 1.222 | 1.232 | 1.220 | 1.220 | 1.223 | 1.219 | 1.218 | 1.213 | 1.213 | 1.213 | 1.214 | 1.231 | 1.213 | 1.211 | 1.233 | 1.214 | 1.211 | ||||||
| MP4=FULL | 1.209 | 1.222 | 1.222 | 1.232 | 1.218 | 1.219 | 1.221 | 1.218 | 1.217 | 1.210 | 1.211 | 1.211 | 1.213 | 1.230 | 1.210 | 1.208 | 1.232 | 1.210 | 1.208 | ||||||
| B2PLYP | 1.206 | 1.210 | 1.210 | 1.219 | 1.210 | 1.210 | 1.213 | 1.205 | 1.205 | 1.204 | 1.202 | 1.203 | 1.217 | 1.202 | 1.218 | 1.202 | 1.218 | 1.202 | |||||||
| B2PLYP=FULL | 1.206 | 1.210 | 1.210 | 1.218 | 1.209 | 1.210 | 1.213 | 1.205 | 1.204 | 1.203 | 1.201 | 1.203 | 1.217 | 1.201 | 1.217 | 1.201 | 1.217 | 1.201 | |||||||
| B2PLYP=FULLultrafine | 1.206 | 1.210 | 1.210 | 1.218 | 1.209 | 1.210 | 1.213 | 1.205 | 1.204 | 1.203 | 1.201 | 1.203 | 1.217 | 1.201 | 1.217 | 1.201 | 1.217 | 1.201 | |||||||
| Configuration interaction | CID | 1.203 | 1.208 | 1.208 | 1.217 | 1.203 | 1.203 | 1.205 | 1.201 | 1.200 | 1.196 | 1.194 | 1.194 | 1.196 | 1.213 | 1.195 | 1.191 | 1.214 | 1.195 | 1.192 | |||||
| CISD | 1.203 | 1.210 | 1.219 | 1.205 | 1.207 | 1.202 | 1.201 | 1.197 | 1.196 | 1.195 | 1.198 | 1.215 | 1.196 | 1.193 | 1.216 | 1.196 | 1.193 | ||||||||
| 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 | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.213 | 1.218 | 1.218 | 1.228 | 1.213 | 1.215 | 1.211 | 1.210 | 1.205 | 1.204 | 1.204 | 1.206 | 1.224 | 1.204 | 1.201 | 1.225 | 1.205 | 1.201 | ||||||
| QCISD(T) | 1.213 | 1.221 | 1.221 | 1.231 | 1.217 | 1.218 | 1.220 | 1.216 | 1.215 | 1.210 | 1.210 | 1.210 | 1.211 | 1.229 | 1.210 | 1.207 | 1.230 | 1.211 | 1.207 | ||||||
| QCISD(TQ) | 1.215 | 1.221 | 1.221 | 1.231 | 1.217 | 1.218 | 1.220 | 1.215 | 1.214 | 1.210 | 1.209 | dnf | 1.229 | 1.209 | 1.206 | 1.230 | 1.210 | dnf | |||||||
| Coupled Cluster | CCD | 1.213 | 1.215 | 1.215 | 1.225 | 1.209 | 1.210 | 1.212 | 1.207 | 1.206 | 1.202 | 1.201 | 1.201 | 1.202 | 1.221 | 1.201 | 1.198 | 1.222 | 1.202 | 1.198 | |||||
| CCSD | 1.213 | 1.217 | 1.217 | 1.227 | 1.212 | 1.212 | 1.214 | 1.210 | 1.209 | 1.204 | 1.203 | 1.203 | 1.205 | 1.223 | 1.203 | 1.200 | 1.224 | 1.204 | 1.200 | ||||||
| CCSD=FULL | 1.212 | 1.217 | 1.217 | 1.227 | 1.210 | 1.211 | 1.213 | 1.209 | 1.208 | 1.201 | 1.201 | 1.201 | 1.204 | 1.222 | 1.199 | 1.198 | 1.223 | 1.200 | 1.197 | ||||||
| CCSD(T) | 1.213 | 1.221 | 1.221 | 1.231 | 1.217 | 1.218 | 1.220 | 1.215 | 1.215 | 1.210 | 1.209 | 1.209 | 1.210 | 1.229 | 1.210 | 1.207 | 1.230 | 1.210 | 1.207 | 1.227 | 1.209 | ||||
| CCSD(T)=FULL | 1.213 | 1.221 | 1.221 | 1.231 | 1.216 | 1.216 | 1.219 | 1.215 | 1.214 | 1.207 | 1.207 | 1.207 | 1.209 | 1.228 | 1.206 | 1.204 | 1.229 | 1.206 | 1.204 | 1.226 | 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) | 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 | 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 | 1.227 | 1.221 | 1.201 | 1.190 | 1.202 | 1.201 | 1.180 | ||
| density functional | LSDA | 1.259 | 1.255 | 1.233 | 1.224 | 1.227 | 1.227 | |||
| BLYP | 1.257 | 1.252 | 1.231 | 1.220 | 1.233 | 1.233 | 1.206 | |||
| B1B95 | 1.248 | 1.244 | 1.219 | 1.210 | 1.218 | 1.218 | 1.195 | |||
| B3LYP | 1.248 | 1.243 | 1.222 | 1.211 | 1.222 | 1.222 | 1.197 | |||
| B3LYPultrafine | 1.248 | 1.243 | 1.222 | 1.211 | 1.222 | 1.222 | 1.197 | |||
| B3PW91 | 1.247 | 1.242 | 1.221 | 1.211 | 1.221 | 1.221 | 1.197 | |||
| mPW1PW91 | 1.245 | 1.240 | 1.219 | 1.209 | 1.219 | 1.219 | 1.196 | |||
| M06-2X | 1.246 | 1.242 | 1.216 | 1.207 | 1.217 | 1.217 | 1.194 | |||
| PBEPBE | 1.257 | 1.253 | 1.231 | 1.222 | 1.232 | 1.232 | 1.208 | |||
| PBEPBEultrafine | 1.257 | 1.253 | 1.231 | 1.222 | 1.232 | 1.232 | 1.208 | |||
| PBE1PBE | 1.246 | 1.241 | 1.220 | 1.210 | 1.220 | 1.220 | 1.197 | |||
| HSEh1PBE | 1.246 | 1.242 | 1.220 | 1.211 | 1.220 | 1.220 | 1.197 | |||
| TPSSh | 1.199 | |||||||||
| wB97X-D | 1.244 | 1.239 | 1.217 | 1.206 | 1.218 | 1.218 | 1.194 | |||
| B97D3 | 1.205 | |||||||||
| Moller Plesset perturbation | MP2 | 1.275 | 1.257 | 1.243 | 1.224 | 1.246 | 1.245 | 1.211 | ||
| MP2=FULL | 1.275 | 1.257 | 1.243 | 1.224 | 1.246 | 1.245 | 1.209 | |||
| MP3 | 1.261 | 1.245 | 1.230 | 1.213 | 1.231 | 1.230 | ||||
| MP4 | 1.273 | 1.257 | 1.242 | 1.225 | 1.244 | 1.243 | ||||
| MP4=FULL | 1.273 | 1.257 | 1.242 | 1.225 | 1.244 | 1.243 | ||||
| B2PLYP | 1.202 | |||||||||
| B2PLYP=FULL | 1.202 | |||||||||
| B2PLYP=FULLultrafine | 1.202 | |||||||||
| Configuration interaction | CID | 1.259 | 1.241 | 1.227 | 1.209 | 1.229 | 1.228 | |||
| CISD | 1.261 | 1.243 | 1.229 | 1.210 | 1.231 | 1.230 | ||||
| Quadratic configuration interaction | QCISD | 1.271 | 1.251 | 1.238 | 1.219 | 1.240 | 1.239 | |||
| QCISD(T) | 1.274 | 1.256 | 1.242 | 1.224 | 1.243 | 1.242 | ||||
| QCISD(TQ) | 1.274 | 1.256 | 1.242 | 1.223 | 1.244 | 1.243 | ||||
| Coupled Cluster | CCD | 1.268 | 1.248 | 1.236 | 1.216 | 1.237 | 1.236 | |||
| CCSD | 1.270 | 1.250 | 1.238 | 1.218 | 1.239 | 1.238 | ||||
| CCSD=FULL | 1.270 | 1.250 | 1.238 | 1.218 | 1.239 | 1.238 | ||||
| CCSD(T) | 1.274 | 1.256 | 1.242 | 1.223 | 1.243 | 1.242 | ||||
| CCSD(T)=FULL | 1.274 | 1.256 | 1.242 | 1.223 | 1.243 | 1.242 |