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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 1.331 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.304 |
|---|---|---|
| PM6 | 1.312 | |
| composite | G2 | 1.296 |
| G3 | 1.296 | |
| G3B3 | 1.331 | |
| G4 | 1.319 | |
| CBS-Q | 1.296 |
| 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 | 1.269 | 1.327 | 1.327 | 1.322 | 1.296 | 1.296 | 1.300 | 1.291 | 1.291 | 1.293 | 1.291 | 1.305 | 1.307 | 1.275 | 1.290 | 1.309 | 1.294 | 1.291 | 1.294 |
| density functional | LSDA | 1.335 | 1.365 | 1.365 | 1.358 | 1.332 | 1.332 | 1.335 | 1.326 | 1.326 | 1.328 | 1.343 | 1.343 | 1.327 | 1.341 | 1.327 | ||||
| BLYP | 1.347 | 1.377 | 1.377 | 1.372 | 1.337 | 1.348 | 1.351 | 1.341 | 1.341 | 1.343 | 1.359 | 1.358 | 1.342 | 1.359 | ||||||
| B1B95 | 1.324 | 1.358 | 1.358 | 1.353 | 1.324 | 1.327 | 1.329 | 1.321 | 1.321 | 1.323 | 1.334 | 1.338 | 1.319 | 1.336 | dnf | |||||
| B3LYP | 1.325 | 1.359 | 1.359 | 1.353 | 1.328 | 1.328 | 1.332 | 1.321 | 1.321 | 1.324 | 1.320 | 1.338 | 1.338 | 1.323 | 1.319 | 1.339 | 1.323 | 1.320 | ||
| B3LYPultrafine | 1.328 | 1.338 | 1.323 | 1.339 | 1.318 | |||||||||||||||
| B3PW91 | 1.326 | 1.360 | 1.360 | 1.355 | 1.328 | 1.328 | 1.331 | 1.322 | 1.322 | 1.325 | 1.338 | 1.339 | ||||||||
| mPW1PW91 | 1.321 | 1.356 | 1.356 | 1.351 | 1.324 | 1.324 | 1.327 | 1.318 | 1.318 | 1.321 | 1.335 | 1.335 | 1.320 | 1.336 | 1.320 | |||||
| M06-2X | 1.306 | 1.345 | 1.345 | 1.340 | 1.318 | 1.318 | 1.322 | 1.312 | 1.312 | 1.315 | 1.312 | 1.327 | 1.326 | 1.315 | 1.329 | 1.315 | ||||
| PBEPBE | 1.346 | 1.378 | 1.378 | 1.374 | 1.347 | 1.347 | 1.351 | 1.341 | 1.341 | 1.344 | 1.338 | 1.358 | 1.359 | 1.342 | 1.359 | 1.342 | ||||
| PBEPBEultrafine | 1.347 | 1.359 | 1.342 | 1.359 | 1.342 | |||||||||||||||
| PBE1PBE | 1.321 | 1.358 | 1.358 | 1.352 | 1.325 | 1.325 | 1.329 | 1.319 | 1.319 | 1.322 | 1.336 | 1.337 | 1.321 | 1.337 | 1.321 | |||||
| HSEh1PBE | 1.321 | 1.358 | 1.358 | 1.352 | 1.325 | 1.325 | 1.329 | 1.319 | 1.319 | 1.322 | 1.336 | 1.337 | 1.321 | 1.337 | 1.321 | |||||
| TPSSh | 1.367 | 1.367 | 1.362 | 1.335 | 1.335 | 1.338 | 1.329 | 1.325 | 1.346 | 1.330 | 1.347 | 1.330 | ||||||||
| wB97X-D | 1.351 | 1.319 | 1.322 | 1.315 | 1.327 | 1.322 | 1.317 | 1.317 | ||||||||||||
| B97D3 | 1.368 | 1.337 | 1.339 | 1.332 | 1.330 | 1.359 | 1.333 | 1.344 | 1.343 | |||||||||||
| 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 | 1.373 | 1.404 | 1.404 | 1.399 | 1.344 | 1.360 | 1.364 | 1.337 | 1.351 | 1.355 | 1.370 | 1.375 | 1.354 | 1.348 | 1.379 | 1.356 | 1.350 | ||
| MP2=FULL | 1.373 | 1.404 | 1.404 | 1.399 | 1.356 | 1.356 | 1.360 | 1.348 | 1.348 | 1.341 | 1.369 | 1.372 | 1.348 | 1.341 | 1.368 | 1.345 | 1.342 | |||
| MP3 | 1.318 | 1.317 | ||||||||||||||||||
| MP3=FULL | 1.314 | 1.318 | ||||||||||||||||||
| MP4 | 1.606 | 1.455 | 1.418 | 1.418 | 1.440 | 1.528 | 1.400 | 1.447 | 1.397 | |||||||||||
| MP4=FULL | 1.606 | 1.443 | 1.413 | 1.525 | 1.391 | 1.426 | 1.378 | |||||||||||||
| B2PLYP | 1.345 | |||||||||||||||||||
| B2PLYP=FULLultrafine | 1.344 | 1.356 | 1.337 | 1.336 | ||||||||||||||||
| Configuration interaction | CID | 1.356 | 1.356 | 1.354 | 1.323 | 1.314 | ||||||||||||||
| CISD | 1.368 | 1.368 | 1.366 | 1.329 | 1.320 | |||||||||||||||
| 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 | 1.413 | 1.413 | 1.414 | 1.371 | 1.371 | 1.372 | 1.361 | 1.361 | 1.354 | 1.379 | 1.387 | 1.349 | 1.382 | 1.349 | |||||
| QCISD(T) | 1.338 | 1.337 | 1.352 | 1.354 | 1.345 | 1.360 | 1.346 | |||||||||||||
| Coupled Cluster | CCD | 1.363 | 1.363 | 1.361 | 1.330 | 1.330 | 1.334 | 1.321 | 1.321 | 1.324 | 1.338 | 1.342 | 1.323 | 1.347 | 1.325 | |||||
| CCSD | 1.336 | 1.328 | 1.345 | 1.349 | 1.328 | 1.322 | 1.353 | 1.330 | 1.324 | |||||||||||
| CCSD=FULL | 1.333 | 1.344 | 1.347 | 1.324 | 1.316 | 1.342 | 1.320 | 1.316 | ||||||||||||
| CCSD(T) | 1.353 | 1.353 | 1.345 | 1.340 | 1.363 | 1.369 | 1.344 | 1.338 | 1.370 | 1.346 | 1.339 | |||||||||
| CCSD(T)=FULL | 1.349 | 1.362 | 1.366 | 1.340 | 1.331 | 1.359 | 1.335 | 1.331 | ||||||||||||
| 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 | 1.332 | 1.304 | 1.308 | 1.293 | 1.340 | 1.304 | 1.296 | ||
| density functional | B1B95 | 1.362 | 1.335 | |||||||
| B3LYP | 1.365 | 1.338 | 1.345 | 1.327 | 1.371 | 1.331 | 1.321 | |||
| PBEPBE | 1.335 | |||||||||
| Moller Plesset perturbation | MP2 | 1.411 | 1.370 | 1.389 | 1.358 | 1.419 | 1.365 | 1.342 |