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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 1.402 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.523 |
|---|---|---|
| PM6 | 1.420 | |
| composite | G3 | 1.330 |
| G3B3 | 1.416 | |
| G4 | 1.373 | |
| CBS-Q | 1.329 |
| 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 | 1.434 | 1.406 | 1.406 | 1.361 | 1.331 | 1.330 | 1.330 | 1.330 | 1.330 | 1.328 | 1.326 | 1.335 | 1.331 | 1.328 | 1.329 | 1.328 | 1.328 |
| density functional | LSDA | 1.542 | 1.499 | 1.499 | 1.473 | 1.414 | 1.414 | 1.413 | 1.425 | 1.425 | 1.408 | 1.420 | 1.417 | 1.413 | ||||
| BLYP | 1.599 | 1.558 | 1.558 | 1.550 | 1.383 | 1.487 | 1.487 | 1.501 | 1.501 | 1.480 | 1.497 | 1.497 | 1.488 | |||||
| B1B95 | 1.521 | 1.478 | 1.478 | 1.450 | 1.391 | 1.397 | 1.396 | 1.403 | 1.403 | 1.394 | 1.402 | 1.391 | 1.389 | 1.355 | ||||
| B3LYP | 1.538 | 1.497 | 1.497 | 1.470 | 1.416 | 1.417 | 1.415 | 1.424 | 1.413 | 1.414 | 1.429 | 1.422 | 1.420 | 1.365 | ||||
| B3LYPultrafine | 1.416 | 1.415 | 1.420 | 1.374 | ||||||||||||||
| B3PW91 | 1.486 | 1.486 | 1.457 | 1.404 | 1.404 | 1.402 | 1.410 | 1.400 | 1.409 | 1.406 | 1.402 | |||||||
| mPW1PW91 | 1.473 | 1.442 | 1.392 | 1.392 | 1.390 | 1.397 | 1.397 | 1.389 | 1.397 | 1.390 | ||||||||
| M06-2X | 1.457 | 1.381 | 1.377 | |||||||||||||||
| PBEPBE | 1.537 | 1.458 | 1.458 | 1.457 | 1.469 | 1.470 | 1.452 | 1.456 | 1.468 | 1.464 | ||||||||
| PBEPBEultrafine | 1.458 | |||||||||||||||||
| PBE1PBE | 1.391 | |||||||||||||||||
| HSEh1PBE | 1.475 | 1.392 | 1.391 | 1.394 | ||||||||||||||
| TPSSh | 1.370 | 1.370 | 1.367 | 1.368 | ||||||||||||||
| wB97X-D | 1.390 | 1.359 | 1.359 | 1.358 | 1.359 | 1.359 | 1.357 | 1.356 | ||||||||||
| B97D3 | 1.401 | 1.375 | 1.375 | 1.374 | 1.372 | 1.480 | 1.373 | 1.466 | 1.467 | |||||||||
| 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 | 1.503 | 1.503 | 1.491 | 1.368 | 1.417 | 1.418 | 1.363 | 1.414 | 1.423 | 1.422 | 1.362 | 1.362 | |||||
| MP2=FULL | 1.368 | 1.415 | 1.417 | 1.411 | 1.358 | |||||||||||||
| MP3 | 1.383 | 1.359 | ||||||||||||||||
| MP3=FULL | 1.358 | 1.359 | ||||||||||||||||
| B2PLYP | 1.418 | 1.365 | ||||||||||||||||
| B2PLYP=FULLultrafine | 1.417 | 1.424 | 1.417 | 1.416 | ||||||||||||||
| Configuration interaction | CID | 1.360 | ||||||||||||||||
| CISD | 1.362 | |||||||||||||||||
| 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 | 1.506 | 1.399 | |||||||||||||||
| Coupled Cluster | CCD | 1.361 | ||||||||||||||||
| 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 | 1.374 | 1.341 | 1.372 | 1.341 | 1.372 | 1.372 | 1.326 | ||
| density functional | B1B95 | 1.449 | 1.404 | |||||||
| B3LYP | 1.464 | 1.423 | 1.464 | 1.424 | 1.468 | 1.469 | 1.364 | |||
| PBEPBE | 1.374 | |||||||||
| Moller Plesset perturbation | MP2 | 1.487 | 1.427 | 1.489 | 1.427 | 1.496 | 1.497 | 1.361 |