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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 1.565 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.558 |
|---|---|---|
| PM6 | 1.562 | |
| composite | G2 | 1.558 |
| G3 | 1.558 | |
| G3B3 | 1.567 | |
| G4 | 1.567 | |
| CBS-Q | 2.480 |
| 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 | 1.562 | 1.583 | 1.583 | 1.568 | 1.558 | 1.558 | 1.558 | 1.558 | 1.559 | 1.558 | 1.556 | 1.558 | 1.558 | 1.556 | 1.560 | 1.556 | 1.556 |
| density functional | BLYP | 1.598 | 1.603 | 1.603 | 1.592 | 1.579 | 1.579 | 1.580 | 1.578 | 1.579 | 1.579 | 1.578 | 1.576 | 1.581 | ||||
| B1B95 | 1.569 | 1.580 | 1.580 | 1.567 | 1.553 | 1.554 | 1.555 | 1.553 | 1.554 | 1.554 | 1.553 | 1.550 | 1.553 | 1.552 | ||||
| B3LYP | 1.583 | 1.590 | 1.590 | 1.578 | 1.566 | 1.566 | 1.567 | 1.565 | 1.567 | 1.564 | 1.565 | 1.566 | 1.563 | 1.567 | 1.564 | |||
| B3LYPultrafine | 1.566 | 1.567 | 1.563 | 1.564 | ||||||||||||||
| B3PW91 | 1.584 | 1.584 | 1.572 | 1.559 | 1.559 | 1.560 | 1.559 | 1.560 | 1.559 | 1.557 | 1.561 | |||||||
| mPW1PW91 | 1.582 | 1.582 | 1.569 | 1.557 | 1.557 | 1.558 | 1.556 | 1.557 | 1.558 | 1.556 | 1.554 | 1.558 | ||||||
| M06-2X | 1.586 | 1.558 | ||||||||||||||||
| PBEPBE | 1.593 | 1.567 | 1.567 | 1.569 | 1.566 | 1.567 | 1.568 | 1.565 | 1.567 | 1.565 | ||||||||
| PBEPBEultrafine | 1.567 | |||||||||||||||||
| PBE1PBE | 1.556 | |||||||||||||||||
| HSEh1PBE | 1.581 | 1.556 | 1.557 | 1.554 | ||||||||||||||
| TPSSh | 1.566 | 1.566 | 1.566 | 1.563 | ||||||||||||||
| wB97X-D | 1.583 | 1.561 | 1.562 | 1.561 | 1.560 | 1.562 | 1.558 | 1.558 | ||||||||||
| B97D3 | 1.590 | 1.569 | 1.570 | 1.569 | 1.567 | 1.568 | 1.566 | 1.566 | ||||||||||
| 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 | 1.599 | 1.599 | 1.591 | 1.562 | 1.559 | 1.560 | 1.565 | 1.564 | 1.561 | 1.562 | 1.566 | 1.561 | 1.571 | 1.562 | |||
| MP2=FULL | 1.598 | 1.598 | 1.590 | 1.560 | 1.557 | 1.559 | 1.561 | 1.565 | 1.554 | |||||||||
| MP3 | 1.563 | 1.563 | ||||||||||||||||
| MP3=FULL | 1.563 | 1.563 | ||||||||||||||||
| B2PLYP | 1.563 | 1.562 | ||||||||||||||||
| B2PLYP=FULLultrafine | dnf | |||||||||||||||||
| Configuration interaction | CID | 1.592 | 1.556 | 1.555 | 1.556 | |||||||||||||
| CISD | 1.593 | 1.557 | 1.555 | |||||||||||||||
| 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 | 1.605 | 1.605 | 1.595 | 1.564 | 1.563 | 1.564 | 1.566 | 1.571 | |||||||||
| Coupled Cluster | CCD | 1.602 | 1.602 | 1.593 | 1.565 | 1.562 | 1.563 | 1.566 | 1.570 | |||||||||
| 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 | 1.579 | 1.569 | 1.576 | 1.566 | 1.573 | 1.572 | 1.556 | ||
| density functional | B1B95 | 1.580 | 1.569 | |||||||
| B3LYP | 1.593 | 1.582 | 1.590 | 1.578 | 1.582 | 1.582 | 1.564 | |||
| PBEPBE | 1.566 | |||||||||
| Moller Plesset perturbation | MP2 | 1.613 | 1.577 | 1.609 | 1.573 | 1.607 | 1.607 | 1.561 |