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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 1.590 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.306 |
|---|---|---|
| PM3 | 1.454 | |
| PM6 | 1.489 | |
| composite | G2 | 1.476 |
| G3 | 1.476 | |
| G3B3 | 1.510 | |
| G3MP2 | 1.597 | |
| G4 | 1.508 | |
| CBS-Q | 1.480 |
| 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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.447 | 1.515 | 1.515 | 1.516 | 1.341 | 1.506 | 1.508 | 1.504 | 1.504 | 1.504 | 1.636 | 1.502 | 1.515 | 1.503 | 1.501 | 1.515 | 1.503 | 1.501 | 1.649 | 1.636 | 1.636 | 1.503 |
| ROHF | 1.447 | 1.515 | 1.515 | 1.516 | 1.506 | 1.506 | 1.508 | 1.504 | 1.504 | 1.503 | 1.632 | 1.515 | 1.503 | 1.635 | 1.515 | 1.502 | 1.635 | 1.637 | |||||
| density functional | LSDA | 1.489 | 1.535 | 1.535 | 1.537 | 1.529 | 1.529 | 1.530 | 1.520 | 1.520 | 1.526 | 1.521 | 1.538 | 1.519 | 1.536 | 1.519 | 1.603 | ||||||
| BLYP | 1.499 | 1.543 | 1.543 | 1.544 | 1.499 | 1.537 | 1.538 | 1.530 | 1.530 | 1.534 | 1.530 | 1.544 | 1.528 | 1.619 | |||||||||
| B1B95 | 1.478 | 1.529 | 1.529 | 1.531 | 1.522 | 1.522 | 1.523 | 1.517 | 1.517 | 1.520 | 1.516 | 1.530 | 1.515 | 1.514 | 1.529 | 1.515 | 1.514 | 1.629 | 1.616 | 1.615 | |||
| B3LYP | 1.484 | 1.531 | 1.531 | 1.533 | 1.524 | 1.524 | 1.525 | 1.518 | 1.518 | 1.521 | 1.518 | 1.532 | 1.516 | 1.515 | 1.531 | 1.516 | 1.514 | 1.628 | 1.612 | 1.612 | |||
| B3LYPultrafine | 1.531 | 1.524 | 1.524 | 1.525 | 1.518 | 1.518 | 1.532 | 1.516 | 1.531 | 1.516 | 1.612 | ||||||||||||
| B3PW91 | 1.482 | 1.533 | 1.533 | 1.534 | 1.526 | 1.526 | 1.527 | 1.520 | 1.520 | 1.523 | 1.520 | 1.533 | 1.518 | 1.615 | |||||||||
| mPW1PW91 | 1.479 | 1.531 | 1.531 | 1.532 | 1.523 | 1.523 | 1.524 | 1.518 | 1.518 | 1.521 | 1.518 | 1.530 | 1.517 | 1.530 | 1.516 | 1.614 | |||||||
| M06-2X | 1.476 | 1.527 | 1.528 | 1.529 | 1.520 | 1.520 | 1.521 | 1.515 | 1.515 | 1.517 | 1.512 | 1.513 | 1.528 | 1.514 | 1.527 | 1.513 | 1.615 | ||||||
| PBEPBE | 1.496 | 1.545 | 1.545 | 1.546 | 1.538 | 1.538 | 1.539 | 1.532 | 1.532 | 1.536 | 1.532 | 1.545 | 1.531 | 1.529 | 1.544 | 1.530 | 1.529 | 1.619 | |||||
| PBEPBEultrafine | 1.545 | 1.538 | 1.538 | 1.539 | 1.532 | 1.532 | 1.545 | 1.531 | 1.544 | 1.530 | 1.619 | ||||||||||||
| PBE1PBE | 1.479 | 1.532 | 1.532 | 1.533 | 1.525 | 1.525 | 1.526 | 1.520 | 1.520 | 1.522 | 1.519 | 1.532 | 1.518 | 1.531 | 1.518 | 1.614 | |||||||
| HSEh1PBE | 1.479 | 1.532 | 1.532 | 1.533 | 1.525 | 1.525 | 1.526 | 1.519 | 1.519 | 1.522 | 1.519 | 1.532 | 1.518 | 1.531 | 1.518 | 1.614 | |||||||
| TPSSh | 1.542 | 1.542 | 1.543 | 1.499 | 1.534 | 1.499 | 1.529 | 1.499 | 1.528 | 1.541 | 1.495 | 1.540 | 1.527 | 1.619 | |||||||||
| wB97X-D | 1.499 | 1.499 | 1.499 | 1.492 | 1.493 | 1.499 | 1.491 | 1.490 | |||||||||||||||
| B97D3 | 1.499 | 1.499 | 1.499 | 1.497 | 1.494 | 1.539 | 1.496 | 1.538 | 1.538 | ||||||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.483 | 1.542 | 1.542 | 1.545 | 1.499 | 1.523 | 1.525 | 1.498 | 1.528 | 1.521 | 1.521 | 1.544 | 1.521 | 1.516 | 1.545 | 1.521 | 1.516 | 1.619 | 1.597 | 1.597 | ||
| MP2=FULL | 1.483 | 1.542 | 1.542 | 1.545 | 1.521 | 1.521 | 1.523 | 1.526 | 1.526 | 1.516 | 1.519 | 1.543 | 1.513 | 1.509 | 1.543 | 1.509 | 1.509 | 1.617 | 1.593 | 1.593 | |||
| ROMP2 | 1.483 | 1.542 | 1.542 | 1.545 | 1.523 | 1.523 | 1.526 | 1.528 | 1.528 | 1.522 | 1.598 | 1.545 | 1.522 | 1.545 | 1.598 | ||||||||
| MP3 | 1.524 | 1.499 | 1.523 | 1.548 | 1.523 | 1.600 | |||||||||||||||||
| MP3=FULL | 1.499 | 1.499 | 1.521 | 1.547 | 1.514 | 1.596 | |||||||||||||||||
| MP4 | 1.550 | 1.529 | 1.535 | 1.527 | 1.552 | 1.527 | 1.553 | 1.527 | 1.604 | ||||||||||||||
| MP4=FULL | 1.550 | 1.526 | 1.534 | 1.551 | 1.518 | 1.551 | 1.516 | 1.600 | |||||||||||||||
| B2PLYP | 1.481 | 1.534 | 1.534 | 1.536 | 1.523 | 1.523 | 1.525 | 1.521 | 1.521 | 1.521 | 1.519 | 1.536 | 1.490 | 1.535 | 1.518 | 1.607 | |||||||
| B2PLYP=FULL | 1.481 | 1.534 | 1.534 | 1.536 | 1.522 | 1.522 | 1.524 | 1.521 | 1.521 | 1.519 | 1.518 | 1.535 | 1.515 | 1.535 | 1.515 | 1.605 | |||||||
| B2PLYP=FULLultrafine | 1.522 | 1.535 | 1.515 | 1.515 | |||||||||||||||||||
| Configuration interaction | CID | 1.545 | 1.545 | 1.548 | 1.522 | 1.527 | 1.605 | ||||||||||||||||
| CISD | 1.547 | 1.547 | 1.551 | 1.525 | 1.530 | 1.606 | |||||||||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.550 | 1.550 | 1.554 | 1.527 | 1.527 | 1.529 | 1.533 | 1.533 | 1.525 | 1.525 | 1.550 | 1.524 | 1.550 | 1.524 | 1.604 | |||||||
| QCISD(T) | 1.531 | 1.529 | 1.554 | 1.529 | 1.555 | 1.529 | 1.601 | ||||||||||||||||
| QCISD(T)=FULL | 1.529 | 1.530 | 1.553 | 1.520 | 1.517 | 1.553 | 1.518 | 1.516 | |||||||||||||||
| QCISD(TQ) | 1.624 | 1.630 | 1.660 | 1.631 | 1.624 | 1.663 | 1.631 | 1.624 | |||||||||||||||
| QCISD(TQ)=FULL | 1.529 | 1.531 | 1.554 | 1.521 | 1.517 | 1.555 | 1.519 | 1.517 | |||||||||||||||
| Coupled Cluster | CCD | 1.547 | 1.547 | 1.551 | 1.523 | 1.523 | 1.525 | 1.529 | 1.529 | 1.521 | 1.521 | 1.546 | 1.521 | 1.547 | 1.520 | 1.628 | 1.602 | 1.602 | |||||
| CCSD | 1.526 | 1.524 | 1.549 | 1.523 | 1.518 | 1.549 | 1.523 | 1.518 | 1.601 | ||||||||||||||
| CCSD=FULL | 1.524 | 1.523 | 1.548 | 1.514 | 1.511 | 1.548 | 1.513 | 1.511 | 1.598 | ||||||||||||||
| CCSD(T) | 1.530 | 1.488 | 1.529 | 1.554 | 1.529 | 1.523 | 1.554 | 1.528 | 1.523 | 1.626 | 1.598 | 1.598 | |||||||||||
| CCSD(T)=FULL | 1.528 | 1.527 | 1.553 | 1.519 | 1.516 | 1.553 | 1.518 | 1.516 | 1.624 | 1.594 | 1.594 | ||||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | 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 | 1.562 | 1.553 | 1.529 | 1.513 | 1.530 | 1.529 | 1.489 | ||
| density functional | B1B95 | 1.683 | 1.664 | |||||||
| B3LYP | 1.585 | 1.576 | 1.551 | 1.535 | 1.550 | 1.551 | 1.489 | |||
| PBEPBE | 1.496 | |||||||||
| Moller Plesset perturbation | MP2 | 1.602 | 1.576 | 1.562 | 1.531 | 1.565 | 1.564 | 1.494 |