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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 1.490 Å
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semi-empirical | PM3 | 1.479 |
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PM6 | 1.477 | |
composite | G3 | 1.505 |
G3B3 | 1.504 | |
G4 | 1.504 | |
CBS-Q | 1.507 |
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 | 1.521 | 1.511 | 1.511 | 1.503 | 1.503 | 1.504 | 1.505 | 1.504 | 1.504 | 1.504 | 1.502 | 1.459 | 1.504 | 1.502 | 1.505 | 1.502 | 1.502 |
density functional | LSDA | 1.510 | 1.490 | 1.490 | 1.486 | 1.483 | 1.482 | 1.484 | 1.480 | 1.480 | 1.480 | 1.482 | 1.477 | 1.483 | ||||
BLYP | 1.542 | 1.522 | 1.522 | 1.516 | 1.515 | 1.512 | 1.514 | 1.511 | 1.512 | 1.510 | 1.512 | 1.508 | 1.513 | |||||
B1B95 | 1.520 | 1.504 | 1.504 | 1.498 | 1.495 | 1.495 | 1.496 | 1.494 | 1.494 | 1.494 | 1.494 | 1.490 | 1.494 | 1.489 | ||||
B3LYP | 1.530 | 1.511 | 1.511 | 1.506 | 1.504 | 1.503 | 1.504 | 1.502 | 1.502 | 1.499 | 1.460 | 1.503 | 1.499 | 1.498 | ||||
B3LYPultrafine | 1.504 | 1.501 | ||||||||||||||||
B3PW91 | 1.507 | 1.507 | 1.501 | 1.499 | 1.498 | 1.499 | 1.497 | 1.497 | 1.497 | 1.494 | 1.498 | |||||||
mPW1PW91 | 1.505 | 1.499 | 1.497 | 1.496 | 1.497 | 1.495 | 1.495 | 1.495 | 1.495 | 1.496 | ||||||||
M06-2X | 1.512 | 1.461 | ||||||||||||||||
PBEPBE | 1.513 | 1.503 | 1.503 | 1.504 | 1.501 | 1.502 | 1.502 | 1.499 | 1.502 | 1.499 | ||||||||
PBEPBEultrafine | 1.503 | |||||||||||||||||
PBE1PBE | 1.496 | |||||||||||||||||
HSEh1PBE | 1.462 | 1.460 | 1.460 | 1.459 | ||||||||||||||
TPSSh | 1.506 | 1.506 | 1.502 | 1.501 | ||||||||||||||
wB97X-D | 1.506 | 1.502 | 1.502 | 1.499 | 1.497 | 1.502 | 1.496 | 1.496 | ||||||||||
B97D3 | 1.511 | 1.506 | 1.507 | 1.504 | 1.501 | 1.501 | 1.501 | 1.500 | ||||||||||
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 | 1.522 | 1.522 | 1.518 | 1.500 | 1.499 | 1.499 | 1.502 | 1.503 | 1.460 | 1.506 | 1.497 | 1.497 | |||||
MP2=FULL | 1.499 | 1.497 | 1.499 | 1.501 | 1.490 | |||||||||||||
MP3 | 1.505 | 1.503 | ||||||||||||||||
MP3=FULL | 1.503 | 1.503 | ||||||||||||||||
B2PLYP | 1.461 | 1.497 | ||||||||||||||||
B2PLYP=FULLultrafine | 1.501 | |||||||||||||||||
Configuration interaction | CID | 1.500 | ||||||||||||||||
CISD | 1.500 | |||||||||||||||||
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 | 1.528 | ||||||||||||||||
Coupled Cluster | CCD | 1.506 | ||||||||||||||||
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 | 1.523 | 1.521 | 1.517 | 1.515 | 1.511 | 1.511 | 1.500 | ||
density functional | B1B95 | 1.521 | 1.517 | |||||||
B3LYP | 1.529 | 1.524 | 1.522 | 1.517 | 1.514 | 1.514 | 1.499 | |||
PBEPBE | 1.500 | |||||||||
Moller Plesset perturbation | MP2 | 1.546 | 1.523 | 1.536 | 1.514 | 1.533 | 1.533 | 1.496 |