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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 1.325 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.093 |
|---|---|---|
| PM3 | 1.196 | |
| PM6 | 1.171 | |
| composite | G2 | 1.239 |
| G3 | 1.239 | |
| G3B3 | 1.268 | |
| G4 | 1.265 | |
| CBS-Q | 1.238 |
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.231 | 1.260 | 1.260 | 1.253 | 1.239 | 1.239 | 1.239 | 1.232 | 1.232 | 1.236 | 1.288 | 1.233 | 1.240 | 1.234 | 1.231 | 1.239 | 1.234 | 1.231 | 1.234 |
| ROHF | 1.295 | 1.314 | 1.318 | 1.312 | 1.290 | 1.290 | 1.291 | 1.288 | 1.286 | 1.289 | 1.289 | 1.292 | 1.288 | 1.287 | 1.295 | 1.290 | 1.288 | |||
| density functional | LSDA | 1.276 | 1.288 | 1.288 | 1.283 | 1.273 | 1.273 | 1.273 | 1.265 | 1.265 | 1.269 | 1.266 | 1.275 | 1.265 | 1.272 | 1.265 | ||||
| BLYP | 1.288 | 1.300 | 1.300 | 1.294 | 1.283 | 1.283 | 1.284 | 1.276 | 1.276 | 1.280 | 1.278 | 1.285 | 1.276 | |||||||
| B1B95 | 1.268 | 1.286 | 1.286 | 1.280 | 1.268 | 1.268 | 1.269 | 1.262 | 1.262 | 1.265 | 1.262 | 1.270 | 1.262 | 1.259 | 1.268 | 1.262 | 1.260 | |||
| B3LYP | 1.273 | 1.288 | 1.288 | 1.283 | 1.271 | 1.271 | 1.271 | 1.264 | 1.264 | 1.268 | 1.265 | 1.272 | 1.264 | 1.261 | 1.270 | 1.264 | 1.261 | |||
| B3LYPultrafine | 1.288 | 1.271 | 1.271 | 1.272 | 1.264 | 1.265 | 1.272 | 1.264 | 1.270 | 1.261 | ||||||||||
| B3PW91 | 1.271 | 1.289 | 1.289 | 1.283 | 1.271 | 1.271 | 1.271 | 1.264 | 1.264 | 1.268 | 1.265 | 1.272 | 1.264 | |||||||
| mPW1PW91 | 1.268 | 1.286 | 1.286 | 1.280 | 1.268 | 1.268 | 1.269 | 1.262 | 1.262 | 1.265 | 1.262 | 1.270 | 1.262 | 1.268 | 1.262 | |||||
| M06-2X | 1.261 | 1.280 | 1.280 | 1.273 | 1.263 | 1.263 | 1.263 | 1.256 | 1.256 | 1.260 | 1.255 | 1.257 | 1.263 | 1.258 | 1.262 | 1.257 | ||||
| PBEPBE | 1.284 | 1.300 | 1.300 | 1.294 | 1.283 | 1.283 | 1.283 | 1.276 | 1.276 | 1.280 | 1.277 | 1.285 | 1.276 | 1.273 | 1.282 | 1.276 | 1.274 | |||
| PBEPBEultrafine | 1.300 | 1.283 | 1.283 | 1.283 | 1.276 | 1.277 | 1.285 | 1.276 | 1.282 | 1.276 | ||||||||||
| PBE1PBE | 1.267 | 1.287 | 1.287 | 1.281 | 1.269 | 1.269 | 1.269 | 1.263 | 1.263 | 1.266 | 1.263 | 1.271 | 1.263 | 1.269 | 1.263 | |||||
| HSEh1PBE | 1.268 | 1.287 | 1.287 | 1.281 | 1.269 | 1.269 | 1.269 | 1.262 | 1.262 | 1.266 | 1.263 | 1.271 | 1.263 | 1.268 | 1.262 | |||||
| TPSSh | 1.295 | 1.295 | 1.288 | 1.277 | 1.277 | 1.277 | 1.270 | 1.273 | 1.271 | 1.278 | 1.271 | 1.276 | 1.270 | |||||||
| wB97X-D | 1.282 | 1.266 | 1.266 | 1.259 | 1.260 | 1.266 | 1.260 | 1.260 | ||||||||||||
| B97D3 | 1.300 | 1.283 | 1.283 | 1.277 | 1.275 | 1.277 | 1.276 | 1.276 | 1.276 | |||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.313 | 1.350 | 1.350 | 1.344 | 1.340 | 1.327 | 1.329 | 1.340 | 1.330 | 1.321 | 1.329 | 1.334 | 1.326 | 1.323 | 1.335 | 1.326 | 1.323 | ||
| MP2=FULL | 1.313 | 1.350 | 1.350 | 1.344 | 1.325 | 1.325 | 1.328 | 1.330 | 1.330 | 1.318 | 1.328 | 1.334 | 1.322 | 1.320 | 1.334 | 1.328 | 1.320 | |||
| ROMP2 | 1.349 | 1.367 | 1.367 | 1.362 | 1.333 | 1.333 | 1.334 | 1.329 | 1.329 | 1.329 | 1.329 | 1.338 | 1.330 | 1.341 | ||||||
| MP3 | 1.276 | 1.276 | 1.269 | 1.282 | 1.268 | |||||||||||||||
| MP3=FULL | 1.274 | 1.274 | 1.268 | 1.281 | 1.262 | |||||||||||||||
| MP4 | 1.313 | 1.361 | 1.337 | 1.342 | 1.322 | 1.341 | 1.344 | 1.336 | 1.345 | 1.336 | ||||||||||
| MP4=FULL | 1.361 | 1.335 | 1.341 | 1.344 | 1.332 | 1.344 | 1.330 | |||||||||||||
| B2PLYP | 1.289 | 1.313 | 1.313 | 1.308 | 1.292 | 1.292 | 1.293 | 1.288 | 1.288 | 1.287 | 1.288 | 1.296 | 1.286 | 1.294 | 1.287 | |||||
| B2PLYP=FULL | 1.289 | 1.313 | 1.313 | 1.308 | 1.291 | 1.291 | 1.292 | 1.287 | 1.287 | 1.286 | 1.288 | 1.296 | 1.285 | 1.294 | 1.285 | |||||
| B2PLYP=FULLultrafine | 1.291 | 1.295 | 1.285 | 1.284 | ||||||||||||||||
| Configuration interaction | CID | 1.310 | 1.322 | 1.322 | 1.316 | 1.289 | 1.312 | 1.284 | 1.307 | 1.306 | 1.315 | 1.306 | ||||||||
| CISD | 1.342 | 1.309 | 1.309 | 1.305 | 1.283 | 1.318 | 1.279 | 1.314 | 1.313 | 1.324 | 1.312 | |||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.367 | 1.273 | 1.273 | 1.265 | 1.259 | 1.259 | 1.259 | 1.251 | 1.251 | 1.254 | 1.251 | 1.264 | 1.253 | 1.261 | 1.253 | ||||
| QCISD(T) | 1.365 | 1.296 | 1.341 | 1.339 | 1.292 | 1.303 | 1.286 | 1.303 | 1.287 | |||||||||||
| QCISD(T)=FULL | 1.294 | 1.296 | 1.302 | 1.280 | 1.274 | 1.301 | 1.278 | 1.275 | ||||||||||||
| QCISD(TQ) | 1.324 | 1.326 | 1.332 | 1.314 | 1.307 | 1.333 | 1.315 | 1.307 | ||||||||||||
| QCISD(TQ)=FULL | 1.322 | 1.325 | 1.331 | 1.309 | 1.302 | 1.332 | 1.307 | dnf | ||||||||||||
| Coupled Cluster | CCD | 1.311 | 1.340 | 1.340 | 1.334 | 1.307 | 1.307 | 1.308 | 1.305 | 1.305 | 1.299 | 1.305 | 1.315 | 1.299 | 1.314 | 1.299 | ||||
| CCSD | 1.287 | 1.326 | 1.324 | 1.283 | 1.293 | 1.279 | 1.273 | 1.292 | 1.279 | 1.273 | ||||||||||
| CCSD=FULL | 1.285 | 1.281 | 1.292 | 1.273 | 1.269 | 1.291 | 1.271 | 1.269 | ||||||||||||
| CCSD(T) | 1.355 | 1.279 | 1.336 | 1.334 | 1.331 | 1.275 | 1.285 | 1.274 | 1.270 | 1.286 | 1.275 | 1.270 | ||||||||
| CCSD(T)=FULL | 1.277 | 1.273 | 1.284 | 1.269 | 1.266 | 1.284 | 1.267 | 1.266 | ||||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.267 | 1.254 | 1.263 | 1.243 | 1.263 | 1.264 | 1.235 | ||
| density functional | B1B95 | 1.359 | 1.338 | |||||||
| B3LYP | 1.299 | 1.288 | 1.295 | 1.278 | 1.294 | 1.295 | 1.264 | |||
| PBEPBE | 1.275 | |||||||||
| Moller Plesset perturbation | MP2 | 1.352 | 1.332 | 1.343 | 1.328 | 1.352 | 1.352 | 1.335 |