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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 1.509 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.527 |
|---|---|---|
| PM3 | 1.522 | |
| composite | G2 | 1.526 |
| G3 | 1.526 | |
| G3B3 | 1.530 | |
| G4 | 1.532 | |
| CBS-Q | 1.528 |
| 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 | 1.531 | 1.531 | 1.530 | 1.526 | 1.526 | 1.527 | 1.525 | 1.525 | 1.526 | 1.524 | 1.524 | 1.524 | 1.523 | 1.526 | 1.524 | ||
| density functional | BLYP | 1.543 | 1.543 | 1.545 | 1.545 | 1.540 | 1.543 | 1.539 | 1.540 | 1.540 | 1.539 | 1.538 | 1.542 | |||||
| B1B95 | 1.524 | 1.524 | 1.525 | 1.520 | 1.520 | 1.522 | 1.518 | 1.519 | 1.520 | 1.518 | 1.517 | 1.520 | ||||||
| B3LYP | 1.533 | 1.533 | 1.534 | 1.530 | 1.529 | 1.531 | 1.528 | 1.529 | 1.529 | 1.529 | 1.528 | 1.526 | 1.530 | 1.525 | ||||
| B3LYPultrafine | 1.530 | 1.528 | 1.528 | |||||||||||||||
| B3PW91 | 1.527 | 1.527 | 1.529 | 1.525 | 1.524 | 1.526 | 1.522 | 1.523 | 1.524 | 1.523 | 1.521 | 1.525 | ||||||
| mPW1PW91 | 1.525 | 1.525 | 1.526 | 1.522 | 1.522 | 1.523 | 1.520 | 1.520 | 1.522 | 1.520 | 1.518 | 1.522 | ||||||
| M06-2X | 1.530 | 1.525 | ||||||||||||||||
| PBEPBE | 1.533 | 1.533 | 1.534 | 1.530 | 1.530 | 1.532 | 1.528 | 1.529 | 0.975 | 0.974 | 1.528 | 1.527 | 1.531 | |||||
| PBEPBEultrafine | 1.535 | |||||||||||||||||
| PBE1PBE | 1.521 | |||||||||||||||||
| HSEh1PBE | 1.526 | 1.524 | 1.519 | |||||||||||||||
| TPSSh | 1.533 | 1.533 | 1.529 | 1.528 | ||||||||||||||
| wB97X-D | 1.528 | 1.526 | 1.526 | 1.524 | 1.522 | 1.526 | 1.521 | 1.521 | ||||||||||
| B97D3 | 1.536 | 1.534 | 1.534 | 1.532 | 1.529 | 1.529 | 1.529 | 1.529 | ||||||||||
| 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 | 1.539 | 1.539 | 1.543 | 1.521 | 1.521 | 1.524 | 1.522 | 1.524 | 1.522 | 1.521 | 1.526 | 1.519 | 1.531 | ||||
| MP2=FULL | 1.539 | 1.539 | 1.542 | 1.521 | 1.520 | 1.522 | 1.521 | 1.522 | 1.517 | 1.525 | 1.513 | |||||||
| MP3 | 1.525 | 1.525 | ||||||||||||||||
| MP3=FULL | 1.525 | 1.524 | ||||||||||||||||
| B2PLYP | 1.528 | 1.521 | ||||||||||||||||
| B2PLYP=FULLultrafine | 1.528 | |||||||||||||||||
| Configuration interaction | CID | 1.535 | 1.535 | 1.537 | 1.520 | 1.520 | 1.521 | |||||||||||
| CISD | 1.536 | 1.536 | 1.537 | 1.520 | 1.520 | 1.521 | ||||||||||||
| 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 | 1.544 | 1.526 | 1.531 | ||||||||||||||
| Coupled Cluster | CCD | 1.543 | 1.526 | 1.530 | ||||||||||||||
| 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 | 1.547 | 1.543 | 1.539 | 1.539 | 1.522 | ||||
| density functional | B1B95 | 1.544 | 1.537 | |||||||
| B3LYP | 1.554 | 1.550 | 1.542 | 1.543 | 1.526 | |||||
| PBEPBE | 1.529 | |||||||||
| Moller Plesset perturbation | MP2 | 1.568 | 1.561 | 1.560 | 1.560 | 1.518 |