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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 1.463 Å
| Display Options |
|---|
| semi-empirical | PM6 | 1.481 |
|---|---|---|
| composite | G2 | 1.485 |
| 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.490 | 1.355 | 1.355 | 1.481 | 1.485 | 1.486 | 1.560 | 1.524 | 1.519 | 1.485 | 1.567 | 1.570 | 1.570 | |||
| ROHF | 1.490 | 1.355 | 1.355 | 1.481 | 1.485 | 1.486 | 1.560 | 1.524 | 1.519 | 1.485 | |||||||
| density functional | LSDA | 1.272 | 1.362 | 1.362 | 1.403 | 1.404 | 1.395 | 1.451 | 1.422 | 1.414 | 1.394 | 1.453 | |||||
| BLYP | 1.796 | 1.796 | 1.425 | 1.435 | 1.418 | 1.475 | 1.445 | 1.437 | 1.416 | 1.478 | |||||||
| B1B95 | 1.428 | 1.366 | 1.418 | 1.420 | 1.414 | 1.482 | 1.444 | 1.437 | 1.413 | 1.485 | |||||||
| B3LYP | 1.402 | 1.372 | 1.372 | 1.418 | 1.419 | 1.413 | 1.478 | 1.442 | 1.435 | 1.412 | 1.475 | 1.482 | |||||
| B3LYPultrafine | 1.419 | 1.483 | |||||||||||||||
| B3PW91 | 1.421 | 1.371 | 1.371 | 1.419 | 1.421 | 1.415 | 1.477 | 1.443 | 1.435 | 1.414 | 1.481 | ||||||
| mPW1PW91 | 1.419 | 1.367 | 1.367 | 1.418 | 1.420 | 1.415 | 1.479 | 1.443 | 1.436 | 1.414 | 1.483 | ||||||
| M06-2X | 1.359 | 1.435 | 1.544 | 1.541 | |||||||||||||
| PBEPBE | 1.669 | 1.798 | 1.798 | 1.424 | 1.425 | 1.416 | 1.472 | 1.443 | 1.434 | 1.414 | |||||||
| PBEPBEultrafine | 1.475 | ||||||||||||||||
| PBE1PBE | 1.420 | 1.484 | |||||||||||||||
| HSEh1PBE | 1.368 | 1.420 | 1.479 | 1.481 | 1.482 | ||||||||||||
| TPSSh | 1.435 | 1.472 | 1.430 | 1.472 | 1.479 | ||||||||||||
| wB97X-D | 1.402 | 1.433 | 1.475 | 1.444 | 1.472 | 1.475 | 1.476 | 1.477 | |||||||||
| B97D3 | 1.412 | 1.439 | 1.472 | 1.445 | 1.474 | 1.472 | 1.471 | 1.479 | 1.479 | ||||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.504 | 1.389 | 1.389 | 1.401 | 1.401 | 1.379 | 1.454 | 1.431 | 1.408 | 1.381 | 1.463 | 1.452 | ||||
| MP2=FULL | 1.495 | 1.395 | 1.395 | 1.405 | 1.386 | 1.369 | 1.448 | 1.415 | 1.402 | 1.368 | 1.435 | ||||||
| ROMP2 | 1.390 | 1.401 | 1.386 | 1.379 | 1.454 | 1.419 | 1.408 | 1.381 | |||||||||
| MP3 | 1.409 | 1.419 | 1.511 | ||||||||||||||
| MP3=FULL | 1.428 | 1.485 | |||||||||||||||
| MP4 | 1.443 | 1.399 | 1.418 | 1.449 | |||||||||||||
| B2PLYP | 1.417 | 1.468 | 1.474 | ||||||||||||||
| B2PLYP=FULL | 1.471 | ||||||||||||||||
| B2PLYP=FULLultrafine | 1.418 | 1.471 | 1.469 | 1.471 | |||||||||||||
| Configuration interaction | CID | 1.419 | 1.419 | 1.422 | 1.412 | 1.461 | 1.498 | ||||||||||
| CISD | 1.434 | 1.434 | 1.428 | 1.417 | 1.462 | 1.496 | |||||||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.507 | 1.507 | 1.654 | 1.494 | 1.478 | 1.460 | 1.498 | 1.493 | ||||||||
| QCISD(T) | 1.329 | 1.400 | 1.448 | 1.428 | 1.484 | 1.427 | 1.478 | ||||||||||
| QCISD(T)=FULL | 1.398 | ||||||||||||||||
| QCISD(TQ)=FULL | dnf | ||||||||||||||||
| Coupled Cluster | CCD | 1.465 | 1.465 | 1.416 | 1.404 | 1.396 | 1.482 | 1.459 | 1.443 | 1.401 | 1.494 | ||||||
| CCSD | 1.429 | 1.495 | |||||||||||||||
| CCSD=FULL | 1.488 | ||||||||||||||||
| CCSD(T) | 1.431 | 1.489 | 1.484 | ||||||||||||||
| CCSD(T)=FULL | 1.489 | 1.477 | |||||||||||||||
| 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-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 | 1.547 | 1.550 | 1.576 | 1.540 | 1.526 | ||||
| ROHF | 1.547 | 1.550 | 1.576 | 1.540 | ||||||
| density functional | B3LYP | 1.469 | 1.471 | 1.498 | 1.470 | 1.472 | ||||
| PBEPBE | 1.467 | |||||||||
| Moller Plesset perturbation | MP2 | 1.470 | 1.471 | 1.539 | 1.467 | 1.448 | ||||
| ROMP2 | 1.470 | 1.471 | 1.539 | 1.467 |