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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 1.484 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.485 |
|---|---|---|
| PM3 | 1.479 | |
| PM6 | 1.495 | |
| composite | G2 | 1.482 |
| G3 | 1.482 | |
| G3B3 | 1.500 | |
| G4 | 1.497 | |
| CBS-Q | 1.483 |
| 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 | 1.502 | 1.494 | 1.494 | 1.488 | 1.485 | 1.485 | 1.484 | 1.484 | 1.484 | 1.484 | 1.483 | 1.485 | 1.481 | 1.485 | 1.480 | dnf | |
| density functional | LSDA | 1.498 | 1.485 | 1.485 | 1.485 | 1.483 | 1.483 | 1.482 | 1.482 | 1.486 | 1.480 | 1.485 | 1.480 | |||||
| BLYP | 1.541 | 1.527 | 1.527 | 1.521 | 1.511 | 1.513 | 1.512 | 1.512 | 1.512 | 1.511 | 1.510 | 1.513 | 1.508 | 1.508 | ||||
| B1B95 | 1.513 | 1.500 | 1.500 | 1.495 | 1.488 | 1.488 | 1.488 | 1.486 | 1.486 | 1.486 | 1.486 | 1.488 | 1.483 | 1.487 | 1.483 | |||
| B3LYP | 1.527 | 1.513 | 1.513 | 1.507 | 1.500 | 1.500 | 1.500 | 1.499 | 1.499 | 1.498 | 1.494 | 1.501 | 1.495 | 1.500 | 1.495 | |||
| B3LYPultrafine | 1.513 | 1.500 | 1.500 | 1.500 | 1.499 | 1.497 | 1.501 | 1.495 | 1.500 | 1.494 | ||||||||
| B3PW91 | 1.520 | 1.508 | 1.508 | 1.502 | 1.495 | 1.495 | 1.495 | 1.493 | 1.493 | 1.493 | 1.493 | 1.495 | 1.490 | |||||
| mPW1PW91 | 1.517 | 1.504 | 1.504 | 1.499 | 1.492 | 1.492 | 1.492 | 1.491 | 1.490 | 1.491 | 1.490 | 1.493 | 1.488 | 1.492 | 1.487 | |||
| M06-2X | 1.515 | 1.507 | 1.509 | 1.500 | 1.494 | 1.494 | 1.493 | 1.493 | 1.493 | 1.492 | 1.492 | 1.494 | 1.489 | 1.493 | 1.489 | |||
| PBEPBE | 1.529 | 1.517 | 1.517 | 1.511 | 1.504 | 1.504 | 1.503 | 1.502 | 1.502 | 1.502 | 1.501 | 1.504 | 1.499 | 1.503 | 1.499 | |||
| PBEPBEultrafine | 1.517 | 1.504 | 1.504 | 1.504 | 1.502 | 1.501 | 1.504 | 1.499 | 1.503 | 1.499 | ||||||||
| PBE1PBE | 1.516 | 1.504 | 1.504 | 1.498 | 1.492 | 1.492 | 1.492 | 1.490 | 1.490 | 1.490 | 1.490 | 1.492 | 1.487 | 1.492 | 1.487 | |||
| HSEh1PBE | 1.516 | 1.504 | 1.504 | 1.499 | 1.492 | 1.492 | 1.492 | 1.491 | 1.490 | 1.491 | 1.490 | 1.493 | 1.488 | 1.492 | 1.487 | |||
| TPSSh | 1.513 | 1.513 | 1.506 | 1.499 | 1.499 | 1.499 | 1.497 | 1.498 | 1.496 | 1.499 | 1.494 | 1.498 | 1.494 | |||||
| wB97X-D | 1.495 | 1.491 | 1.491 | 1.490 | 1.489 | 1.491 | 1.488 | 1.488 | ||||||||||
| B97D3 | 1.499 | 1.494 | 1.495 | 1.494 | 1.492 | 1.503 | 1.492 | 1.501 | ||||||||||
| 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 | 1.542 | 1.534 | 1.534 | 1.527 | 1.503 | 1.502 | 1.502 | 1.505 | 1.504 | 1.500 | 1.492 | 1.509 | 1.498 | 1.509 | 1.498 | ||
| MP2=FULL | 1.541 | 1.534 | 1.534 | 1.527 | 1.501 | 1.501 | 1.501 | 1.502 | 1.502 | 1.494 | 1.500 | 1.507 | 1.489 | 1.507 | 1.489 | |||
| MP3 | 1.499 | 1.499 | 1.498 | 1.506 | 1.494 | |||||||||||||
| MP3=FULL | 1.498 | 1.499 | 1.497 | 1.505 | 1.485 | |||||||||||||
| MP4 | 1.536 | 1.505 | 1.508 | dnf | 1.511 | dnf | 1.511 | |||||||||||
| MP4=FULL | 1.536 | 1.504 | 1.505 | 1.510 | dnf | dnf | ||||||||||||
| B2PLYP | 1.528 | 1.517 | 1.517 | 1.510 | 1.499 | 1.499 | 1.498 | 1.499 | 1.498 | 1.497 | 1.497 | 1.501 | 1.495 | 1.500 | 1.494 | |||
| B2PLYP=FULL | 1.528 | 1.510 | 1.516 | 1.510 | 1.498 | 1.498 | 1.498 | 1.498 | 1.498 | 1.495 | 1.496 | 1.501 | 1.492 | 1.500 | 1.492 | |||
| Configuration interaction | CID | 1.508 | 1.508 | 1.502 | 1.485 | 1.485 | ||||||||||||
| CISD | 1.508 | 1.508 | 1.502 | 1.485 | 1.485 | |||||||||||||
| 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 | 1.530 | 1.530 | 1.523 | 1.499 | 1.498 | dnf | 1.500 | 1.500 | 1.495 | 1.497 | 1.504 | 1.491 | 1.503 | ||||
| QCISD(T) | dnf | dnf | dnf | dnf | ||||||||||||||
| Coupled Cluster | CCD | 1.534 | 1.534 | 1.527 | 1.501 | 1.500 | dnf | 1.502 | 1.502 | 1.497 | 1.499 | 1.507 | 1.494 | 1.506 | ||||
| CCSD | 1.499 | 1.495 | 1.497 | 1.505 | dnf | 1.504 | ||||||||||||
| CCSD=FULL | 1.498 | 1.489 | 1.496 | 1.504 | 1.483 | 1.503 | dnf | |||||||||||
| CCSD(T) | 1.504 | dnf | dnf | dnf | ||||||||||||||
| 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 | 1.503 | 1.498 | 1.497 | 1.492 | 1.490 | 1.490 | 1.488 | ||
| density functional | B3LYP | 1.523 | 1.515 | 1.518 | 1.509 | 1.508 | 1.508 | 1.490 | ||
| PBEPBE | 1.492 | |||||||||
| Moller Plesset perturbation | MP2 | 1.547 | 1.518 | 1.538 | 1.510 | 1.539 | 1.539 | 1.487 |