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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 2.502 Å
| Display Options |
|---|
| semi-empirical | AM1 | 2.420 |
|---|---|---|
| PM6 | 1.990 | |
| composite | G2 | 2.511 |
| G3B3 | 2.518 | |
| G4 | 2.510 | |
| CBS-Q | 2.516 |
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.324 | 2.571 | 2.463 | 2.539 | 2.511 | 2.511 | 2.535 | 2.546 | 2.546 | 2.520 | 2.543 | 2.551 | 2.550 | 2.548 | 2.560 | 2.550 | 2.548 | 2.550 | |
| density functional | LSDA | 2.284 | 2.515 | 2.381 | 2.474 | 2.446 | 2.446 | 2.470 | 2.478 | 2.478 | 2.449 | 2.481 | 2.484 | 2.486 | ||||||
| BLYP | 2.319 | 2.556 | 2.432 | 2.523 | 2.500 | 2.500 | 2.528 | 2.538 | 2.538 | 2.504 | 2.542 | |||||||||
| B1B95 | 2.313 | 2.433 | 2.514 | 2.488 | 2.489 | 2.514 | 2.523 | 2.523 | 2.495 | 2.523 | 2.525 | 2.532 | ||||||||
| B3LYP | 2.313 | 2.424 | 2.511 | 2.487 | 2.487 | 2.513 | 2.524 | 2.524 | 2.492 | 2.530 | 2.519 | 2.527 | 2.522 | 2.532 | 2.525 | 2.522 | ||||
| B3LYPultrafine | 2.523 | |||||||||||||||||||
| B3PW91 | 2.314 | 2.562 | 2.440 | 2.519 | 2.492 | 2.492 | 2.515 | 2.526 | 2.526 | 2.497 | 2.530 | |||||||||
| mPW1PW91 | 2.311 | 2.555 | 2.434 | 2.514 | 2.487 | 2.487 | 2.511 | 2.521 | 2.521 | 2.493 | 2.525 | |||||||||
| M06-2X | 2.431 | 2.476 | 2.505 | |||||||||||||||||
| PBEPBE | 2.313 | 2.557 | 2.431 | 2.518 | 2.492 | 2.492 | 2.518 | 2.527 | 2.527 | 2.497 | 2.522 | 2.531 | ||||||||
| PBEPBEultrafine | 2.492 | |||||||||||||||||||
| PBE1PBE | 2.483 | |||||||||||||||||||
| HSEh1PBE | 2.550 | 2.485 | 2.509 | 2.523 | ||||||||||||||||
| TPSSh | 2.495 | 2.514 | 2.500 | 2.526 | ||||||||||||||||
| wB97X-D | 2.473 | 2.501 | 2.523 | 2.533 | 2.539 | 2.523 | 2.537 | 2.535 | ||||||||||||
| B97D3 | 2.571 | 2.515 | 2.537 | 2.547 | 2.544 | 2.569 | 2.550 | 2.560 | 2.559 | |||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.319 | 2.581 | 2.466 | 2.548 | 2.519 | 2.520 | 2.546 | 2.532 | 2.536 | 2.526 | 2.552 | 2.551 | 2.542 | 2.546 | 2.575 | 2.546 | 2.548 | ||
| MP2=FULL | 2.316 | 2.582 | 2.461 | 2.549 | 2.513 | 2.514 | 2.539 | 2.526 | 2.526 | 2.496 | 2.530 | 2.507 | 2.563 | |||||||
| MP3 | 2.519 | 2.518 | ||||||||||||||||||
| MP3=FULL | 2.512 | 2.533 | ||||||||||||||||||
| MP4 | 2.318 | 2.584 | 2.520 | 2.535 | 2.527 | 2.548 | ||||||||||||||
| B2PLYP | 2.494 | 2.526 | ||||||||||||||||||
| B2PLYP=FULLultrafine | 2.491 | 2.524 | 2.525 | 2.519 | ||||||||||||||||
| Configuration interaction | CID | 2.581 | 2.518 | 2.535 | 2.523 | |||||||||||||||
| CISD | 2.583 | 2.518 | 2.536 | 2.523 | ||||||||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.318 | 2.584 | 2.551 | 2.520 | 2.520 | 2.545 | 2.536 | 2.536 | 2.525 | 2.551 | 2.547 | ||||||||
| QCISD(T) | 2.585 | 2.467 | 2.552 | 2.521 | 2.547 | 2.536 | 2.536 | 2.527 | ||||||||||||
| Coupled Cluster | CCD | 2.318 | 2.582 | 2.550 | 2.518 | 2.519 | 2.545 | 2.535 | 2.535 | 2.524 | 2.550 | 2.546 | ||||||||
| CCSD | 2.519 | |||||||||||||||||||
| CCSD(T) | 2.467 | 2.551 | 2.521 | 2.521 | 2.536 | 2.536 | 2.527 | 2.549 | 2.552 | 2.548 | 2.578 | 2.555 | ||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.644 | 2.594 | 2.617 | 2.596 | 2.534 | ||||
| density functional | B1B95 | 2.638 | ||||||||
| B3LYP | 2.640 | 2.600 | 2.619 | 2.574 | 2.512 | |||||
| PBEPBE | 2.514 | |||||||||
| Moller Plesset perturbation | MP2 | 2.660 | 2.610 | 2.615 | 2.607 | 2.534 |