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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 1.497 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.435 |
|---|---|---|
| PM3 | 1.479 | |
| PM6 | 1.456 | |
| composite | G2 | 1.526 |
| G3 | 1.557 | |
| G3B3 | 1.511 | |
| G3MP2 | 1.557 | |
| G4 | 1.513 | |
| CBS-Q | 1.556 |
| 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-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.533 | 1.598 | 1.535 | 1.596 | 1.557 | 1.526 | 1.525 | 1.523 | 1.553 | 1.532 | 1.539 | 1.563 | 1.530 | 1.536 | 1.531 | 1.529 | 1.473 | 1.530 | 1.541 | 1.541 | 1.523 | 1.562 | 1.516 | 1.523 | 1.535 |
| ROHF | 1.574 | 1.494 | 1.571 | 1.480 | 1.480 | 1.478 | 1.476 | 1.476 | 1.481 | 1.487 | 1.470 | 1.462 | 1.487 | 1.468 | 1.461 | 1.473 | 1.460 | 1.485 | 1.462 | 1.461 | ||||||
| density functional | LSDA | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | 1.507 | 1.489 | 1.519 | dnf | 1.490 | |||||
| BLYP | 1.608 | 1.588 | 1.535 | 1.586 | 1.537 | 1.526 | 1.523 | 1.521 | 1.537 | 1.522 | 1.534 | 1.532 | 1.521 | 1.543 | 1.519 | 1.529 | 1.511 | 1.541 | 1.514 | 1.512 | ||||||
| B1B95 | 1.571 | 1.516 | 1.573 | 1.503 | 1.506 | 1.503 | 1.502 | 1.502 | 1.492 | 1.502 | 1.512 | 1.492 | 1.509 | 1.502 | 1.496 | 1.498 | 1.483 | 1.508 | 1.491 | 1.483 | ||||||
| B3LYP | 1.584 | 1.576 | 1.520 | 1.574 | 1.515 | 1.511 | 1.509 | 1.507 | 1.519 | 1.501 | 1.504 | 1.513 | 1.522 | 1.501 | 1.494 | 1.514 | 1.499 | 1.503 | 1.507 | 1.506 | 1.491 | 1.519 | 1.498 | 1.492 | ||
| B3LYPultrafine | 1.607 | 1.515 | 1.515 | 1.511 | 1.509 | 1.513 | 1.522 | 1.501 | 1.518 | 1.511 | 1.507 | 1.491 | 1.519 | 1.494 | 1.492 | |||||||||||
| B3PW91 | 1.580 | 1.574 | 1.517 | 1.572 | 1.508 | 1.508 | 1.505 | 1.503 | 1.515 | 1.509 | 1.509 | 1.514 | 1.498 | 1.522 | 1.507 | 1.503 | 1.488 | 1.514 | 1.495 | 1.489 | ||||||
| mPW1PW91 | 1.521 | 1.572 | 1.535 | 1.588 | 1.505 | 1.505 | 1.502 | 1.500 | 1.511 | 1.505 | 1.505 | 1.510 | 1.495 | 1.518 | 1.492 | 1.498 | 1.484 | 1.510 | 1.487 | 1.485 | ||||||
| M06-2X | 1.563 | 1.590 | 1.513 | 1.588 | 1.499 | 1.499 | 1.496 | 1.495 | 1.495 | 1.487 | 1.480 | 1.498 | 1.506 | 1.488 | 1.504 | 1.487 | 1.493 | 1.480 | 1.504 | 1.487 | 1.481 | |||||
| PBEPBE | 1.599 | 1.620 | 1.543 | 1.623 | 1.529 | 1.535 | 1.532 | 1.531 | 1.531 | 1.516 | 1.501 | 1.527 | 1.533 | 1.515 | 1.532 | 1.513 | 1.521 | 1.505 | 1.533 | 1.509 | 1.506 | |||||
| PBEPBEultrafine | 1.623 | 1.535 | 1.529 | 1.525 | 1.523 | 1.527 | 1.536 | 1.515 | 1.532 | 1.513 | 1.521 | 1.505 | 1.533 | 1.509 | 1.506 | |||||||||||
| PBE1PBE | 1.575 | 1.519 | 1.597 | 1.506 | 1.506 | 1.503 | 1.501 | 1.501 | 1.494 | 1.505 | 1.513 | 1.494 | 1.511 | 1.493 | 1.499 | 1.485 | 1.511 | 1.487 | 1.486 | |||||||
| HSEh1PBE | 1.576 | 1.599 | 1.520 | 1.598 | 1.507 | 1.507 | 1.504 | 1.501 | 1.501 | 1.494 | 1.506 | 1.514 | 1.494 | 1.511 | 1.493 | 1.499 | 1.485 | 1.511 | 1.488 | 1.486 | ||||||
| TPSSh | 1.587 | 1.614 | 1.533 | 1.611 | 1.525 | 1.518 | 1.523 | 1.513 | 1.513 | 1.516 | 1.517 | 1.526 | 1.515 | 1.498 | 1.523 | 1.503 | 1.498 | 1.511 | 1.496 | 1.523 | 1.498 | 1.497 | ||||
| wB97X-D | 1.573 | 1.592 | 1.523 | 1.590 | 1.511 | 1.503 | 1.499 | 1.497 | 1.508 | 1.491 | 1.501 | 1.510 | 1.502 | 1.484 | 1.507 | 1.501 | 1.483 | 1.495 | 1.481 | 1.507 | 1.484 | 1.482 | ||||
| B97D3 | 1.607 | 1.535 | 1.532 | 1.531 | 1.516 | 1.526 | 1.524 | 1.511 | 1.520 | 1.503 | 1.532 | 1.504 | 1.511 | |||||||||||||
| 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-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.588 | 1.546 | 1.478 | 1.546 | 1.524 | 1.465 | 1.462 | 1.519 | 1.490 | 1.514 | 1.436 | 1.472 | 1.423 | 1.508 | 1.470 | 1.512 | 1.507 | 1.527 | 1.477 | 1.508 | 1.535 | 1.453 | 1.508 | ||
| MP2=FULL | 1.590 | 1.546 | 1.456 | 1.629 | 1.435 | 1.464 | 1.461 | 1.523 | 1.489 | 1.510 | 1.526 | 1.500 | 1.420 | 1.506 | 1.534 | 1.508 | 1.505 | 1.527 | 1.474 | 1.505 | 1.535 | 1.451 | 1.506 | |||
| ROMP2 | 1.587 | 1.523 | 1.619 | 1.503 | 1.503 | 1.498 | 1.496 | 1.496 | 1.488 | 1.501 | 1.513 | 1.487 | 1.508 | 1.498 | 1.478 | 1.510 | 1.481 | 1.478 | ||||||||
| MP3 | 1.509 | 1.511 | 1.514 | 1.525 | 1.503 | 1.515 | 1.496 | 1.522 | 1.498 | 1.496 | ||||||||||||||||
| MP3=FULL | dnf | dnf | dnf | 1.510 | 1.513 | 1.507 | 1.511 | 1.511 | 1.501 | 1.513 | 1.524 | 1.500 | 1.522 | 1.498 | 1.515 | 1.493 | 1.522 | 1.496 | 1.495 | |||||||
| MP4 | 1.620 | 1.462 | 1.453 | 1.537 | 1.543 | 1.553 | 1.529 | 1.552 | 1.527 | 1.540 | 1.521 | 1.551 | 1.523 | 1.521 | ||||||||||||
| MP4=FULL | 1.620 | 1.541 | 1.537 | 1.552 | 1.526 | 1.550 | 1.523 | 1.539 | 1.516 | 1.550 | 1.521 | 1.519 | ||||||||||||||
| B2PLYP | 1.543 | 1.570 | 1.516 | 1.566 | 1.505 | 1.505 | 1.503 | 1.501 | 1.501 | 1.495 | 1.504 | 1.512 | 1.496 | 1.511 | 1.494 | 1.502 | 1.489 | 1.511 | 1.489 | 1.489 | ||||||
| B2PLYP=FULL | 1.543 | 1.571 | 1.516 | 1.566 | 1.490 | 1.505 | 1.486 | 1.501 | 1.501 | 1.495 | 1.504 | 1.512 | 1.495 | 1.510 | 1.493 | 1.501 | 1.487 | 1.510 | 1.490 | 1.488 | ||||||
| B2PLYP=FULLultrafine | 1.543 | 1.570 | 1.516 | 1.566 | 1.505 | 1.505 | 1.503 | 1.501 | 1.501 | 1.495 | 1.504 | 1.512 | 1.495 | 1.510 | 1.493 | 1.501 | 1.487 | 1.510 | 1.490 | 1.488 | ||||||
| Configuration interaction | CID | 1.654 | dnf | dnf | 1.487 | 1.482 | 1.511 | 1.491 | 1.518 | 1.492 | 1.490 | |||||||||||||||
| CISD | dnf | dnf | dnf | 1.495 | 1.508 | 1.510 | 1.491 | 1.519 | 1.492 | 1.490 | ||||||||||||||||
| 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-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.594 | 1.540 | 1.647 | 1.532 | 1.524 | 1.521 | 1.509 | 1.515 | 1.507 | 1.523 | 1.506 | 1.507 | 1.533 | 1.506 | 1.518 | 1.498 | 1.531 | 1.500 | 1.498 | ||||||
| QCISD(T) | 1.526 | 1.518 | 1.531 | 1.542 | 1.516 | 1.542 | 1.515 | 1.526 | 1.508 | 1.539 | 1.505 | 1.508 | ||||||||||||||
| QCISD(T)=FULL | 1.528 | 1.526 | 1.540 | 1.512 | 1.503 | 1.540 | 1.510 | 1.502 | 1.525 | 1.501 | 1.538 | 1.506 | 1.505 | |||||||||||||
| QCISD(TQ) | 1.525 | 1.522 | 1.537 | 1.513 | 1.502 | 1.538 | 1.512 | 1.502 | ||||||||||||||||||
| QCISD(TQ)=FULL | 1.524 | 1.521 | 1.536 | 1.508 | 1.499 | 1.536 | 1.506 | dnf | ||||||||||||||||||
| Coupled Cluster | CCD | 1.643 | 1.485 | dnf | 1.515 | 1.517 | 1.513 | 1.477 | 1.513 | 1.505 | 1.516 | 1.527 | 1.504 | 1.525 | 1.502 | 1.517 | 1.495 | 1.497 | 1.525 | 1.468 | 1.497 | |||||
| CCSD | 1.524 | 1.508 | 1.502 | 1.516 | 1.527 | 1.502 | 1.492 | 1.527 | 1.501 | 1.492 | 1.513 | 1.494 | 1.525 | 1.495 | 1.494 | |||||||||||
| CCSD=FULL | 1.515 | 1.510 | 1.516 | 1.526 | 1.498 | 1.489 | 1.525 | 1.496 | 1.489 | 1.511 | 1.488 | 1.523 | 1.494 | 1.491 | ||||||||||||
| CCSD(T) | 1.524 | 1.523 | 1.515 | 1.497 | 1.528 | 1.539 | 1.508 | 1.504 | 1.540 | 1.514 | 1.504 | 1.524 | 1.501 | 1.506 | 1.537 | 1.501 | 1.506 | |||||||||
| CCSD(T)=FULL | 1.525 | 1.528 | 1.536 | 1.508 | 1.501 | 1.535 | 1.505 | 1.501 | 1.523 | 1.500 | 1.501 | 1.536 | 1.498 | 1.503 | ||||||||||||
| 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-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | 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 | 1.601 | 1.534 | 1.599 | 1.532 | 1.588 | 1.475 | |||
| density functional | B1B95 | 1.585 | 1.520 | |||||||
| B3LYP | 1.584 | 1.520 | 1.580 | 1.519 | dnf | 1.567 | 1.506 | |||
| PBEPBE | 1.518 | |||||||||
| wB97X-D | 1.604 | 1.514 | 1.598 | 1.511 | 1.594 | 1.578 | ||||
| Moller Plesset perturbation | MP2 | 1.556 | 1.476 | 1.550 | 1.472 | 1.540 | 1.506 |