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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 1.422 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.423 |
|---|---|---|
| PM6 | 1.450 | |
| composite | G3 | 1.409 |
| G3B3 | 1.432 | |
| G4 | 1.421 | |
| CBS-Q | 1.408 |
| 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 | 1.442 | 1.444 | 1.444 | 1.442 | 1.409 | 1.409 | 1.411 | 1.408 | 1.408 | 1.405 | 1.405 | 1.437 | 1.410 | 1.406 | 1.413 | 1.407 | 1.407 |
| density functional | LSDA | 1.462 | 1.451 | 1.451 | 1.452 | 1.413 | 1.414 | 1.418 | 1.414 | 1.415 | 1.408 | 1.415 | 1.414 | 1.419 | ||||
| BLYP | 1.501 | 1.490 | 1.490 | 1.494 | 1.438 | 1.452 | 1.459 | 1.453 | 1.454 | 1.446 | 1.453 | 1.453 | 1.459 | |||||
| B1B95 | 1.469 | 1.461 | 1.461 | 1.460 | 1.419 | 1.422 | 1.426 | 1.422 | 1.422 | 1.417 | 1.422 | 1.419 | 1.425 | |||||
| B3LYP | 1.480 | 1.469 | 1.469 | 1.470 | 1.432 | 1.432 | 1.437 | 1.433 | 1.427 | 1.431 | 1.446 | 1.433 | 1.432 | 1.433 | ||||
| B3LYPultrafine | 1.432 | 1.425 | ||||||||||||||||
| B3PW91 | 1.464 | 1.464 | 1.463 | 1.425 | 1.426 | 1.429 | 1.426 | 1.421 | 1.427 | 1.425 | 1.431 | |||||||
| mPW1PW91 | 1.459 | 1.458 | 1.421 | 1.422 | 1.425 | 1.421 | 1.422 | 1.417 | 1.422 | 1.427 | ||||||||
| M06-2X | 1.459 | 1.441 | ||||||||||||||||
| PBEPBE | 1.479 | 1.439 | 1.440 | 1.445 | 1.440 | 1.441 | 1.435 | 1.439 | 1.440 | 1.440 | ||||||||
| PBEPBEultrafine | 1.439 | |||||||||||||||||
| PBE1PBE | 1.421 | |||||||||||||||||
| HSEh1PBE | 1.463 | 1.441 | 1.442 | 1.444 | ||||||||||||||
| TPSSh | 1.426 | 1.429 | 1.430 | 1.425 | ||||||||||||||
| wB97X-D | 1.455 | 1.427 | 1.430 | 1.427 | 1.427 | 1.430 | 1.425 | 1.426 | ||||||||||
| B97D3 | 1.469 | 1.442 | 1.445 | 1.442 | 1.440 | 1.442 | 1.441 | 1.441 | ||||||||||
| 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 | 1.480 | 1.480 | 1.487 | 1.430 | 1.434 | 1.426 | 1.426 | 1.427 | 1.443 | 1.431 | |||||||
| MP2=FULL | 1.433 | 1.432 | 1.437 | 1.427 | ||||||||||||||
| MP3 | 1.429 | 1.421 | ||||||||||||||||
| MP3=FULL | 1.420 | 1.422 | ||||||||||||||||
| B2PLYP | 1.445 | 1.428 | ||||||||||||||||
| B2PLYP=FULLultrafine | 1.423 | |||||||||||||||||
| Configuration interaction | CID | 1.418 | ||||||||||||||||
| CISD | 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.478 | ||||||||||||||||
| Coupled Cluster | CCD | 3.071 | ||||||||||||||||
| 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 | 1.453 | 1.419 | 1.453 | 1.418 | 1.446 | 1.446 | 1.417 | ||
| density functional | B1B95 | 1.467 | 1.430 | |||||||
| B3LYP | 1.484 | 1.445 | 1.484 | 1.445 | 1.473 | 1.473 | 1.436 | |||
| PBEPBE | 1.441 | |||||||||
| Moller Plesset perturbation | MP2 | 1.504 | 1.448 | 1.503 | 1.446 | 1.498 | 1.498 | 1.429 |