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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 1.478 Å
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semi-empirical | PM3 | 1.448 |
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PM6 | 1.459 | |
composite | G2 | 1.473 |
G3 | 1.473 | |
G3B3 | 1.467 | |
G4 | 1.465 |
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 | 1.492 | 1.460 | 1.460 | 1.464 | 1.473 | 1.472 | 1.473 | 1.470 | 1.470 | 1.471 | 1.469 | 1.450 | 1.473 | 1.469 | 1.474 | 1.469 | dnf |
density functional | BLYP | 1.513 | 1.469 | 1.473 | 1.478 | 1.472 | 1.473 | 1.468 | 1.467 | 1.473 | 1.466 | 1.473 | ||||||
B1B95 | 1.492 | 1.454 | 1.454 | 1.457 | 1.458 | 1.458 | 1.459 | 1.455 | 1.454 | 1.455 | 1.458 | 1.452 | 1.458 | 1.452 | ||||
B3LYP | 1.502 | 1.460 | 1.460 | 1.464 | 1.467 | 1.465 | 1.466 | 1.461 | 1.462 | 1.460 | 1.440 | 1.466 | 1.459 | 1.459 | ||||
B3LYPultrafine | 1.467 | 1.463 | ||||||||||||||||
B3PW91 | 1.456 | 1.456 | 1.460 | 1.462 | 1.461 | 1.459 | 1.461 | 1.455 | 1.461 | |||||||||
mPW1PW91 | 1.454 | 1.458 | 1.460 | 1.459 | 1.460 | 1.455 | 1.455 | 1.457 | 1.459 | 1.460 | ||||||||
M06-2X | 1.461 | 1.450 | ||||||||||||||||
PBEPBE | 1.461 | 1.465 | 1.464 | 1.465 | 1.460 | 1.459 | 1.461 | 1.458 | 1.465 | 1.458 | ||||||||
PBEPBEultrafine | 1.465 | |||||||||||||||||
PBE1PBE | 1.460 | |||||||||||||||||
HSEh1PBE | 1.439 | 1.444 | 1.443 | 1.436 | ||||||||||||||
TPSSh | 1.470 | 1.469 | 1.463 | 1.464 | ||||||||||||||
wB97X-D | 1.460 | 1.465 | 1.464 | 1.460 | 1.459 | 1.464 | 1.459 | 1.458 | ||||||||||
B97D3 | 1.465 | 1.468 | 1.467 | 1.463 | 1.461 | 1.460 | 1.461 | 1.459 | ||||||||||
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 | 1.474 | 1.474 | 1.481 | 1.465 | 1.465 | 1.468 | 1.464 | 1.465 | 1.460 | 1.443 | 1.472 | 1.461 | 1.459 | ||||
MP2=FULL | 1.464 | 1.463 | 1.454 | |||||||||||||||
MP3 | 1.471 | 1.472 | ||||||||||||||||
MP3=FULL | 1.470 | 1.470 | ||||||||||||||||
B2PLYP | 1.449 | 1.460 | ||||||||||||||||
B2PLYP=FULLultrafine | 1.469 | |||||||||||||||||
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 | 1.480 | ||||||||||||||||
Coupled Cluster | CCD | 1.472 | ||||||||||||||||
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 | 1.490 | 1.491 | 1.482 | 1.484 | 1.473 | 1.473 | 1.467 | ||
density functional | B1B95 | 1.485 | 1.482 | |||||||
B3LYP | 1.494 | 1.489 | 1.485 | 1.481 | 1.473 | 1.474 | 1.460 | |||
PBEPBE | 1.460 | |||||||||
Moller Plesset perturbation | MP2 | 1.513 | 1.490 | 1.502 | 1.480 | 1.495 | 1.495 | 1.459 |