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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 1.516 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.346 |
|---|---|---|
| PM3 | 1.613 | |
| PM6 | 1.468 | |
| composite | G2 | 1.447 |
| G3 | 1.447 | |
| G4 | 1.477 | |
| CBS-Q | 1.439 |
| 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-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.418 | 1.522 | 1.522 | 1.534 | 1.447 | 1.447 | 1.446 | 1.432 | 1.432 | 1.435 | 1.431 | 1.436 | 1.442 | 1.435 | 1.433 | 1.443 | 1.435 | 1.434 | |
| density functional | BLYP | 1.520 | 1.604 | 1.604 | 1.623 | 1.506 | 1.542 | 1.545 | 1.540 | 1.539 | 1.530 | 1.536 | 1.535 | |||||||
| B1B95 | 1.477 | 1.561 | 1.561 | 1.569 | 1.484 | 1.483 | 1.484 | 1.478 | 1.478 | 1.479 | 1.476 | 1.464 | ||||||||
| B3LYP | 1.490 | 1.574 | 1.574 | 1.589 | 1.506 | 1.506 | 1.508 | 1.501 | 1.500 | 1.493 | 1.503 | 1.500 | 1.498 | 1.503 | 1.498 | |||||
| B3LYPultrafine | 1.506 | 1.498 | 1.481 | |||||||||||||||||
| B3PW91 | 1.482 | 1.565 | 1.565 | 1.576 | 1.490 | 1.490 | 1.491 | 1.484 | 1.484 | 1.479 | 1.485 | 1.482 | 1.470 | |||||||
| mPW1PW91 | 1.474 | 1.559 | 1.559 | 1.568 | 1.483 | 1.482 | 1.483 | 1.476 | 1.475 | 1.471 | 1.478 | 1.474 | ||||||||
| M06-2X | 1.547 | 1.471 | 1.456 | 1.460 | 1.459 | 1.459 | ||||||||||||||
| PBEPBE | 1.505 | 1.589 | 1.589 | 1.603 | 1.516 | 1.516 | 1.518 | 1.513 | 1.512 | 1.504 | 1.512 | 1.509 | 1.509 | |||||||
| PBEPBEultrafine | 1.516 | |||||||||||||||||||
| PBE1PBE | 1.480 | |||||||||||||||||||
| HSEh1PBE | 1.559 | 1.482 | 1.483 | 1.474 | ||||||||||||||||
| TPSSh | 1.487 | 1.487 | 1.478 | 1.481 | ||||||||||||||||
| wB97X-D | 1.532 | 1.468 | 1.468 | 1.462 | 1.464 | 1.468 | 1.462 | 1.462 | ||||||||||||
| B97D3 | 1.593 | 1.519 | 1.521 | 1.514 | 1.507 | 1.518 | 1.510 | 1.511 | 1.510 | |||||||||||
| 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-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.490 | 1.614 | 1.614 | 1.649 | 1.501 | 1.532 | 1.538 | 1.487 | 1.514 | 1.486 | 1.523 | 1.522 | 1.510 | 1.540 | 1.489 | ||||
| MP2=FULL | 1.489 | 1.614 | 1.614 | 1.649 | 1.500 | 1.531 | 1.537 | 1.511 | 1.512 | 1.485 | 1.522 | 1.484 | 1.485 | |||||||
| MP3 | 1.503 | 1.486 | ||||||||||||||||||
| MP3=FULL | 1.485 | 1.486 | ||||||||||||||||||
| MP4 | 1.629 | 1.548 | ||||||||||||||||||
| B2PLYP | 1.494 | 1.483 | 1.486 | 1.512 | 1.512 | |||||||||||||||
| B2PLYP=FULLultrafine | 1.521 | 1.514 | 1.508 | 1.510 | 1.510 | |||||||||||||||
| Configuration interaction | CID | 1.568 | 1.568 | 1.588 | 1.484 | 1.462 | ||||||||||||||
| CISD | 1.576 | 1.576 | 1.601 | 1.490 | 1.468 | |||||||||||||||
| 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-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.496 | 1.609 | 1.609 | 1.648 | 1.495 | 1.523 | 1.526 | 1.500 | 1.502 | 1.479 | 1.515 | 1.479 | 1.479 | ||||||
| QCISD(T) | 1.544 | 1.550 | 1.525 | |||||||||||||||||
| Coupled Cluster | CCD | 1.490 | 1.589 | 1.589 | 1.614 | 1.487 | 1.507 | 1.509 | 1.484 | 1.485 | 1.484 | 1.497 | ||||||||
| CCSD | 1.494 | 1.523 | 1.499 | 1.478 | 1.477 | 1.478 | ||||||||||||||
| CCSD=FULL | 1.493 | 1.476 | 1.475 | 1.475 | ||||||||||||||||
| CCSD(T) | 1.544 | 1.549 | 1.524 | |||||||||||||||||
| 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-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.514 | 1.450 | 1.518 | 1.451 | 1.516 | 1.516 | 1.437 | ||
| density functional | B1B95 | 1.551 | 1.485 | |||||||
| B3LYP | 1.577 | 1.515 | 1.580 | 1.516 | 1.574 | 1.574 | 1.480 | |||
| PBEPBE | 1.485 | |||||||||
| Moller Plesset perturbation | MP2 | 1.641 | 1.539 | 1.641 | 1.539 | 1.640 | 1.639 | 1.488 |