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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 1.470 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.478 |
|---|---|---|
| PM6 | 1.493 | |
| composite | G2 | 1.477 |
| G3 | 1.477 | |
| G3B3 | 1.479 | |
| G4 | 1.477 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.495 | 1.485 | 1.485 | 1.479 | 1.477 | 1.477 | 1.477 | 1.477 | 1.474 | 1.476 | 1.478 | 1.474 | 1.478 | 1.474 | 1.474 | ||
| density functional | LSDA | 1.484 | 1.472 | 1.472 | 1.467 | 1.459 | 1.459 | 1.460 | 1.457 | 1.457 | 1.456 | 1.461 | 1.454 | 1.460 | ||||
| BLYP | 1.496 | 1.496 | 1.491 | 1.488 | 1.483 | 1.484 | 1.482 | 1.482 | 1.485 | 1.479 | ||||||||
| B1B95 | 1.466 | |||||||||||||||||
| B3LYP | 1.487 | 1.482 | 1.475 | 1.476 | 1.474 | 1.473 | 1.473 | 1.477 | 1.471 | 1.477 | 1.474 | |||||||
| B3LYPultrafine | 1.474 | |||||||||||||||||
| B3PW91 | 1.496 | 1.483 | 1.483 | 1.478 | 1.471 | 1.471 | 1.472 | 1.469 | 1.472 | 1.467 | ||||||||
| mPW1PW91 | 1.493 | 1.481 | 1.481 | 1.469 | 1.469 | 1.470 | 1.468 | 1.468 | 1.470 | 1.465 | ||||||||
| M06-2X | 1.489 | 1.475 | 1.471 | |||||||||||||||
| PBEPBE | 1.500 | 1.489 | 1.489 | 1.483 | 1.476 | 1.476 | 1.477 | 1.474 | 1.474 | 1.358 | 1.477 | 1.472 | ||||||
| PBEPBEultrafine | 1.476 | |||||||||||||||||
| PBE1PBE | 1.469 | |||||||||||||||||
| HSEh1PBE | 1.481 | 1.469 | 1.469 | 1.465 | ||||||||||||||
| TPSSh | 1.478 | 1.479 | 1.476 | 1.474 | ||||||||||||||
| wB97X-D | 1.487 | 1.477 | 1.478 | 1.475 | 1.474 | 1.478 | 1.472 | 1.472 | ||||||||||
| B97D3 | 1.493 | 1.483 | 1.484 | 1.481 | 1.478 | 1.474 | 1.478 | 1.473 | 1.473 | |||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.511 | 1.497 | 1.497 | 1.492 | 1.474 | 1.467 | 1.468 | 1.476 | 1.470 | 1.466 | 1.475 | 1.470 | 1.475 | 1.470 | |||
| MP2=FULL | 1.510 | 1.497 | 1.497 | 1.492 | 1.472 | 1.466 | 1.467 | 1.469 | 1.474 | 1.463 | ||||||||
| MP3 | 1.477 | 1.480 | ||||||||||||||||
| MP3=FULL | 1.479 | 1.480 | ||||||||||||||||
| MP4 | 1.518 | 1.505 | 1.477 | |||||||||||||||
| B2PLYP | 1.472 | 1.473 | ||||||||||||||||
| B2PLYP=FULLultrafine | 1.471 | 1.475 | 1.466 | 1.466 | ||||||||||||||
| Configuration interaction | CID | 1.495 | 1.472 | |||||||||||||||
| CISD | 1.495 | 1.473 | ||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.522 | 1.506 | 1.501 | 1.480 | 1.479 | 1.480 | 1.483 | 1.482 | 1.487 | ||||||||
| QCISD(T) | 1.479 | |||||||||||||||||
| Coupled Cluster | CCD | 1.524 | 1.506 | 1.501 | 1.482 | 1.478 | 1.479 | 1.482 | 1.486 | |||||||||
| CCSD(T) | 1.479 | |||||||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.494 | 1.491 | 1.490 | 1.486 | 1.483 | 1.483 | 1.474 | ||
| density functional | B3LYP | 1.500 | 1.492 | 1.494 | 1.485 | 1.486 | 1.486 | 1.474 | ||
| PBEPBE | 1.477 | |||||||||
| Moller Plesset perturbation | MP2 | 1.515 | 1.488 | 1.506 | 1.478 | 1.503 | 1.503 | 1.470 |