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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 1.405 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.378 |
|---|---|---|
| PM6 | 1.415 | |
| composite | G2 | 1.349 |
| G3 | 1.348 | |
| G3B3 | 1.409 | |
| G4 | 1.386 | |
| CBS-Q | 1.340 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.356 | 1.427 | 1.427 | 1.417 | 1.348 | 1.349 | 1.348 | 1.334 | 1.334 | 1.333 | 1.330 | 1.339 | 1.347 | 1.335 | 1.333 | 1.340 | 1.335 | 1.335 |
| density functional | LSDA | 1.411 | 1.466 | 1.466 | 1.467 | 1.395 | 1.395 | 1.399 | 1.397 | 1.397 | 1.382 | 1.397 | 1.391 | 1.392 | |||||
| BLYP | 1.443 | 1.502 | 1.502 | 1.511 | 1.419 | 1.444 | 1.451 | 1.448 | 1.448 | 1.431 | 1.447 | 1.442 | 1.443 | ||||||
| B1B95 | 1.407 | 1.465 | 1.465 | 1.465 | 1.390 | 1.394 | 1.397 | 1.392 | 1.392 | 1.381 | 1.397 | 1.383 | 1.386 | 1.376 | |||||
| B3LYP | 1.416 | 1.474 | 1.474 | 1.477 | 1.409 | 1.409 | 1.413 | 1.407 | 1.396 | 1.398 | 1.409 | 1.411 | 1.403 | 1.405 | 1.403 | ||||
| B3LYPultrafine | 1.409 | 1.413 | 1.403 | 1.391 | |||||||||||||||
| B3PW91 | 1.468 | 1.468 | 1.469 | 1.398 | 1.398 | 1.401 | 1.395 | 1.385 | 1.400 | 1.391 | 1.394 | 1.382 | |||||||
| mPW1PW91 | 1.462 | 1.462 | 1.391 | 1.391 | 1.393 | 1.386 | 1.386 | 1.378 | 1.392 | 1.383 | 1.386 | ||||||||
| M06-2X | 1.454 | 1.381 | 1.366 | 1.369 | 1.371 | 1.370 | |||||||||||||
| PBEPBE | 1.491 | 1.425 | 1.425 | 1.431 | 1.427 | 1.427 | 1.413 | 1.417 | 1.430 | 1.422 | 1.421 | ||||||||
| PBEPBEultrafine | 1.425 | ||||||||||||||||||
| PBE1PBE | 1.389 | ||||||||||||||||||
| HSEh1PBE | 1.463 | 1.391 | 1.394 | 1.384 | |||||||||||||||
| TPSSh | 1.401 | 1.402 | 1.391 | 1.395 | |||||||||||||||
| wB97X-D | 1.451 | 1.383 | 1.384 | 1.378 | 1.380 | 1.384 | 1.377 | 1.376 | |||||||||||
| B97D3 | 1.458 | 1.406 | 1.407 | 1.402 | 1.396 | 1.427 | 1.400 | 1.419 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.494 | 1.494 | 1.521 | 1.405 | 1.424 | 1.431 | 1.387 | 1.404 | 1.384 | 1.412 | 1.419 | 1.387 | 1.422 | 1.388 | ||||
| MP2=FULL | 1.495 | 1.404 | 1.423 | 1.430 | 1.404 | 1.383 | 1.419 | 1.385 | 1.422 | 1.385 | |||||||||
| MP3 | 1.408 | 1.396 | |||||||||||||||||
| MP3=FULL | 1.395 | 1.397 | |||||||||||||||||
| MP4 | 1.438 | 1.418 | |||||||||||||||||
| B2PLYP | 1.399 | 1.386 | 1.391 | 1.391 | |||||||||||||||
| B2PLYP=FULLultrafine | 1.415 | 1.415 | 1.404 | 1.404 | |||||||||||||||
| Configuration interaction | CID | 1.389 | |||||||||||||||||
| CISD | 1.392 | ||||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.506 | 1.403 | 1.426 | 1.401 | 1.401 | 1.381 | 1.419 | 1.383 | 1.384 | |||||||||
| QCISD(T) | 1.436 | ||||||||||||||||||
| Coupled Cluster | CCD | 1.398 | 1.408 | ||||||||||||||||
| CCSD | 1.402 | 1.380 | 1.382 | 1.382 | |||||||||||||||
| CCSD=FULL | 1.401 | 1.379 | 1.379 | 1.378 | |||||||||||||||
| CCSD(T) | 1.435 | 1.435 | 1.410 | ||||||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.398 | 1.350 | 1.398 | 1.350 | 1.404 | 1.404 | 1.336 | ||
| density functional | B1B95 | 1.449 | 1.398 | |||||||
| B3LYP | 1.465 | 1.416 | 1.465 | 1.415 | 1.469 | 1.469 | 1.390 | |||
| PBEPBE | 1.402 | |||||||||
| Moller Plesset perturbation | MP2 | 1.513 | 1.431 | 1.511 | 1.430 | 1.520 | 1.520 | 1.387 |