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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 1.404 Å
| Display Options |
|---|
| semi-empirical | PM6 | 1.426 |
|---|---|---|
| composite | G2 | 1.416 |
| G3 | 1.416 | |
| G3B3 | 1.442 | |
| G4 | 1.424 | |
| CBS-Q | 1.415 |
| 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-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.254 | 2.199 | 1.422 | 2.104 | 1.416 | 1.416 | 1.416 | 1.408 | 1.408 | 1.385 | 1.422 | 1.427 | 1.393 | 1.434 | 1.393 | 1.378 | 1.421 | 1.379 | 1.393 | |
| density functional | LSDA | 1.766 | 1.460 | 1.671 | 1.460 | 1.460 | 1.462 | 1.454 | 1.454 | 1.427 | 1.466 | 1.473 | 1.436 | 1.478 | 1.437 | 1.417 | 1.466 | 1.418 | |||
| BLYP | 1.830 | 1.686 | 1.502 | 1.728 | 1.455 | 1.497 | 1.502 | 1.495 | 1.495 | 1.461 | 1.508 | 1.513 | 1.471 | 1.449 | 1.505 | 1.450 | |||||
| B1B95 | 1.792 | 1.449 | 1.684 | 1.446 | 1.446 | 1.447 | 1.440 | 1.439 | 1.416 | 1.452 | 1.458 | 1.424 | 1.464 | 1.425 | 1.407 | 1.451 | 1.408 | ||||
| B3LYP | 1.811 | 1.655 | 1.468 | 1.702 | 1.465 | 1.465 | 1.467 | 1.460 | 1.460 | 1.431 | 1.473 | 1.479 | 1.440 | 1.484 | 1.442 | 1.421 | 1.472 | 1.422 | |||
| B3LYPultrafine | 1.465 | 1.430 | |||||||||||||||||||
| B3PW91 | 1.793 | 1.642 | 1.459 | 1.687 | 1.456 | 1.456 | 1.457 | 1.450 | 1.449 | 1.424 | 1.462 | 1.468 | 1.433 | 1.415 | 1.461 | 1.415 | |||||
| mPW1PW91 | 1.793 | 1.636 | 1.452 | 1.684 | 1.450 | 1.450 | 1.451 | 1.443 | 1.443 | 1.419 | 1.456 | 1.461 | 1.427 | 1.467 | 1.428 | 1.410 | 1.455 | 1.410 | |||
| M06-2X | 1.818 | 1.628 | 1.449 | 1.678 | 1.444 | 1.444 | 1.445 | 1.438 | 1.438 | 1.415 | 1.407 | 1.450 | 1.455 | 1.424 | 1.461 | 1.425 | 1.408 | 1.449 | 1.409 | ||
| PBEPBE | 1.803 | 1.664 | 1.484 | 1.704 | 1.480 | 1.480 | 1.482 | 1.475 | 1.475 | 1.448 | 1.488 | 1.493 | 1.457 | 1.499 | 1.458 | 1.437 | 1.486 | 1.438 | |||
| PBE1PBE | 1.787 | 1.451 | 1.680 | 1.449 | 1.449 | 1.450 | 1.442 | 1.442 | 1.419 | 1.455 | 1.460 | 1.427 | 1.466 | 1.428 | 1.410 | 1.454 | 1.410 | ||||
| HSEh1PBE | 1.790 | 1.494 | 1.452 | 1.683 | 1.450 | 1.450 | 1.451 | 1.444 | 1.443 | 1.419 | 1.456 | 1.462 | 1.423 | 1.467 | 1.428 | 1.410 | 1.455 | 1.411 | |||
| TPSSh | 1.443 | 1.444 | 1.426 | 1.430 | |||||||||||||||||
| wB97X-D | 1.436 | 1.435 | 1.435 | 1.431 | 1.438 | 1.435 | 1.422 | 1.423 | |||||||||||||
| B97D3 | 1.492 | 1.447 | 1.447 | 1.442 | 1.423 | 1.483 | 1.434 | 1.451 | 1.451 | ||||||||||||
| 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-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | dnf | 1.600 | 1.453 | 1.647 | 1.439 | 1.451 | 1.454 | 1.430 | 1.438 | 1.419 | 1.453 | 1.458 | 1.427 | 1.469 | 1.430 | 1.412 | 1.453 | 1.413 | ||
| MP2=FULL | dnf | 1.600 | 1.453 | 1.647 | 1.450 | 1.450 | 1.452 | 1.438 | 1.437 | 1.417 | 1.452 | 1.456 | 1.424 | 1.467 | 1.426 | 1.409 | 1.453 | 1.410 | |||
| MP3 | 1.443 | 1.432 | |||||||||||||||||||
| MP3=FULL | 1.432 | 1.432 | |||||||||||||||||||
| MP4 | dnf | 1.468 | 1.456 | 1.440 | 1.425 | 1.425 | |||||||||||||||
| B2PLYP | 1.442 | ||||||||||||||||||||
| B2PLYP=FULLultrafine | 1.463 | 1.475 | 1.437 | 1.439 | |||||||||||||||||
| Configuration interaction | CID | 1.657 | 1.436 | 1.746 | 1.430 | 1.417 | |||||||||||||||
| CISD | 1.661 | 1.439 | 1.743 | 1.432 | 1.419 | ||||||||||||||||
| 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-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.692 | 1.464 | dnf | 1.458 | 1.458 | 1.461 | 1.445 | 1.445 | 1.418 | 1.461 | 1.467 | 1.425 | 1.480 | 1.428 | 1.409 | 1.461 | 1.410 | |||
| QCISD(T) | 1.467 | 1.471 | 1.455 | 1.472 | 1.477 | 1.435 | 1.418 | 1.471 | 1.418 | ||||||||||||
| Coupled Cluster | CCD | 1.648 | 1.447 | 1.717 | 1.444 | 1.444 | 1.446 | 1.431 | 1.431 | 1.409 | 1.446 | 1.451 | 1.415 | 1.446 | |||||||
| CCSD | 1.454 | 1.462 | 1.422 | 1.406 | 1.456 | 1.407 | |||||||||||||||
| CCSD(T) | 1.465 | 1.468 | 1.452 | 1.469 | 1.474 | 1.433 | 1.416 | 1.468 | 1.417 | ||||||||||||
| CCSD(T)=FULL | 1.463 | 1.468 | 1.473 | 1.429 | 1.413 | 1.414 | |||||||||||||||
| 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-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | 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 | 2.112 | 1.441 | 2.085 | 1.438 | 2.259 | 2.238 | 1.393 | ||
| density functional | B3LYP | 1.733 | 1.492 | 1.726 | 1.489 | 1.719 | 1.712 | 1.419 | ||
| PBEPBE | 1.428 | |||||||||
| Moller Plesset perturbation | MP2 | 1.683 | 1.475 | 1.663 | 1.473 | 1.649 | 1.635 | 1.415 |