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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 1.480 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.461 |
|---|---|---|
| PM3 | 1.486 | |
| PM6 | 1.457 | |
| composite | G2 | 1.460 |
| G3 | 1.460 | |
| G3B3 | 1.478 | |
| G3MP2 | 1.460 | |
| G4 | 1.474 | |
| CBS-Q | 1.460 |
| 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(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.424 | 1.465 | 1.460 | 1.473 | 1.460 | 1.461 | 1.460 | 1.457 | 1.460 | 1.461 | 1.460 | 1.465 | 1.470 | 1.464 | 1.461 | 1.470 | 1.464 | 1.461 | 1.460 | 1.460 | 1.461 | 1.460 | 1.464 |
| ROHF | 1.460 | 1.460 | ||||||||||||||||||||||
| density functional | LSDA | 1.454 | 1.496 | 1.489 | 1.502 | 1.489 | 1.489 | 1.488 | 1.485 | 1.486 | 1.487 | 1.489 | 1.499 | 1.486 | 1.496 | 1.486 | 1.483 | 1.483 | ||||||
| BLYP | 1.459 | 1.492 | 1.485 | 1.501 | 1.488 | 1.485 | 1.484 | 1.481 | 1.482 | 1.483 | 1.485 | 1.495 | 1.482 | 1.491 | 1.481 | 1.478 | 1.478 | |||||||
| B1B95 | 1.446 | 1.479 | 1.475 | 1.486 | 1.474 | 1.475 | 1.474 | 1.472 | 1.472 | 1.473 | 1.474 | 1.483 | 1.472 | 1.480 | 1.472 | 1.469 | 1.468 | 1.468 | ||||||
| B3LYP | 1.448 | 1.482 | 1.475 | 1.489 | 1.476 | 1.475 | 1.474 | 1.471 | 1.472 | 1.473 | 1.470 | 1.476 | 1.485 | 1.473 | 1.469 | 1.482 | 1.472 | 1.469 | 1.469 | 1.469 | 1.471 | 1.469 | ||
| B3LYPultrafine | 1.482 | 1.476 | 1.475 | 1.474 | 1.471 | 1.476 | 1.485 | 1.473 | 1.482 | 1.474 | 1.469 | 1.469 | ||||||||||||
| B3PW91 | 1.449 | 1.484 | 1.478 | 1.490 | 1.478 | 1.477 | 1.477 | 1.475 | 1.476 | 1.476 | 1.479 | 1.487 | 1.477 | 1.485 | 1.478 | 1.473 | 1.475 | 1.473 | ||||||
| mPW1PW91 | 1.446 | 1.481 | 1.475 | 1.488 | 1.476 | 1.475 | 1.475 | 1.473 | 1.474 | 1.474 | 1.478 | 1.485 | 1.475 | 1.483 | 1.475 | 1.472 | 1.472 | |||||||
| M06-2X | 1.438 | 1.470 | 1.467 | 1.482 | 1.471 | 1.471 | 1.470 | 1.465 | 1.466 | 1.469 | 1.465 | 1.470 | 1.478 | 1.468 | 1.477 | 1.468 | 1.464 | 1.464 | 1.465 | 1.464 | ||||
| PBEPBE | 1.460 | 1.497 | 1.490 | 1.503 | 1.490 | 1.490 | 1.489 | 1.487 | 1.487 | 1.488 | 1.485 | 1.491 | 1.500 | 1.488 | 1.497 | 1.488 | 1.485 | 1.485 | 1.486 | 1.485 | ||||
| PBEPBEultrafine | 1.496 | 1.490 | 1.490 | 1.489 | 1.487 | 1.491 | 1.500 | 1.488 | 1.497 | 1.488 | 1.485 | 1.485 | ||||||||||||
| PBE1PBE | 1.447 | 1.478 | 1.478 | 1.491 | 1.478 | 1.478 | 1.477 | 1.475 | 1.476 | 1.477 | 1.480 | 1.487 | 1.478 | 1.486 | 1.478 | 1.475 | 1.475 | |||||||
| HSEh1PBE | 1.447 | 1.484 | 1.478 | 1.491 | 1.478 | 1.478 | 1.477 | 1.475 | 1.476 | 1.476 | 1.480 | 1.487 | 1.477 | 1.486 | 1.477 | 1.474 | 1.474 | |||||||
| TPSSh | 1.446 | 1.478 | 1.472 | 1.485 | 1.474 | 1.472 | 1.473 | 1.471 | 1.472 | 1.472 | 1.476 | 1.482 | 1.474 | 1.470 | 1.480 | 1.473 | 1.470 | 1.470 | 1.470 | |||||
| wB97X-D | 1.444 | 1.478 | 1.475 | 1.484 | 1.475 | 1.473 | 1.472 | 1.470 | 1.472 | 1.472 | 1.475 | 1.483 | 1.473 | 1.469 | 1.481 | 1.473 | 1.469 | 1.470 | 1.470 | |||||
| B97D3 | 1.490 | 1.483 | 1.481 | 1.480 | 1.477 | 1.484 | 1.481 | 1.480 | 1.476 | 1.476 | 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-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.440 | 1.481 | 1.471 | 1.491 | 1.476 | 1.464 | 1.463 | 1.467 | 1.462 | 1.467 | 1.467 | 1.476 | 1.468 | 1.465 | 1.477 | 1.469 | 1.465 | 1.464 | 1.465 | 1.465 | 1.465 | ||
| MP2=FULL | 1.432 | 1.481 | 1.471 | 1.491 | 1.476 | 1.463 | 1.462 | 1.467 | 1.461 | 1.464 | 1.466 | 1.476 | 1.464 | 1.453 | 1.474 | 1.464 | 1.450 | 1.460 | 1.460 | 1.461 | 1.460 | |||
| MP3 | 1.477 | 1.464 | 1.466 | 1.476 | 1.468 | 1.465 | 1.465 | |||||||||||||||||
| MP3=FULL | 1.486 | 1.473 | 1.496 | 1.479 | 1.463 | 1.462 | 1.470 | 1.461 | 1.463 | 1.465 | 1.476 | 1.465 | 1.474 | 1.465 | 1.460 | 1.460 | ||||||||
| MP4 | 1.489 | 1.480 | 1.464 | 1.469 | 1.479 | 1.471 | 1.480 | 1.472 | 1.468 | 1.468 | ||||||||||||||
| MP4=FULL | 1.489 | 1.480 | 1.463 | 1.478 | 1.468 | 1.477 | 1.468 | 1.463 | 1.463 | |||||||||||||||
| B2PLYP | 1.442 | 1.479 | 1.471 | 1.487 | 1.474 | 1.469 | 1.468 | 1.467 | 1.467 | 1.469 | 1.471 | 1.479 | 1.470 | 1.478 | 1.469 | 1.466 | 1.466 | 1.467 | 1.466 | |||||
| B2PLYP=FULL | 1.442 | 1.481 | 1.471 | 1.487 | 1.473 | 1.469 | 1.468 | 1.467 | 1.466 | 1.468 | 1.470 | 1.479 | 1.468 | 1.477 | 1.468 | 1.464 | 1.464 | |||||||
| B2PLYP=FULLultrafine | 1.443 | 1.479 | 1.471 | 1.487 | 1.473 | 1.469 | 1.468 | 1.467 | 1.466 | 1.468 | 1.470 | 1.479 | 1.468 | 1.477 | 1.468 | 1.464 | 1.464 | |||||||
| Configuration interaction | CID | 1.484 | 1.469 | 1.494 | 1.472 | 1.465 | 1.459 | 1.459 | ||||||||||||||||
| CISD | 1.484 | 1.469 | 1.494 | 1.472 | 1.465 | 1.460 | 1.460 | |||||||||||||||||
| 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(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.490 | 1.477 | 1.501 | 1.482 | 1.466 | 1.465 | 1.473 | 1.463 | 1.468 | 1.468 | 1.478 | 1.471 | 1.479 | 1.471 | 1.467 | 1.467 | 1.467 | 1.467 | |||||
| QCISD(T) | 1.482 | 1.475 | 1.470 | 1.480 | 1.472 | 1.481 | 1.472 | 1.469 | 1.469 | |||||||||||||||
| QCISD(T)=FULL | 1.481 | 1.465 | 1.479 | 1.468 | 1.478 | 1.468 | 1.464 | 1.464 | ||||||||||||||||
| Coupled Cluster | CCD | 1.489 | 1.476 | 1.500 | 1.482 | 1.465 | 1.464 | 1.472 | 1.463 | 1.467 | 1.468 | 1.478 | 1.470 | 1.479 | 1.470 | 1.467 | 1.467 | |||||||
| CCSD | 1.482 | 1.468 | 1.468 | 1.478 | 1.471 | 1.479 | 1.471 | 1.467 | 1.467 | 1.467 | 1.467 | |||||||||||||
| CCSD=FULL | 1.482 | 1.465 | 1.467 | 1.478 | 1.467 | 1.476 | 1.467 | 1.462 | 1.462 | 1.464 | 1.462 | |||||||||||||
| CCSD(T) | 1.482 | 1.467 | 1.475 | 1.470 | 1.480 | 1.472 | 1.481 | 1.472 | 1.469 | 1.469 | ||||||||||||||
| CCSD(T)=FULL | 1.481 | 1.468 | 1.479 | 1.468 | 1.478 | 1.468 | 1.464 | 1.464 | ||||||||||||||||
| 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(T+d)Z | aug-cc-pV(T+d)Z | 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 | 1.482 | 1.473 | 1.478 | 1.474 | 1.456 | 1.462 | 1.460 | ||
| density functional | B1B95 | 1.499 | 1.489 | |||||||
| B3LYP | 1.497 | 1.486 | 1.496 | 1.488 | 1.472 | 1.478 | 1.470 | |||
| PBEPBE | 1.486 | |||||||||
| wB97X-D | 1.496 | 1.489 | 1.494 | 1.491 | 1.471 | 1.474 | ||||
| Moller Plesset perturbation | MP2 | 1.500 | 1.486 | 1.494 | 1.486 | 1.472 | 1.477 | 1.464 |