| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles | |
Experimental bond length is 2.321 Å
| Display Options |
|---|
| semi-empirical | PM3 | 2.192 |
|---|
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | ||
|---|---|---|---|---|---|---|
| hartree fock | HF | 2.490 | 2.358 | 2.348 | ||
| density functional | LSDA | 2.489 | 2.352 | 2.352 | ||
| BLYP | 2.557 | 2.420 | 2.424 | |||
| B1B95 | 2.495 | 2.357 | 2.353 | |||
| B3LYP | 2.526 | 2.390 | 2.390 | |||
| B3LYPultrafine | 2.528 | 2.389 | 2.391 | |||
| B3PW91 | 2.507 | 2.370 | 2.366 | |||
| mPW1PW91 | 2.499 | 2.362 | 2.358 | |||
| M06-2X | 2.492 | 2.356 | 2.357 | |||
| PBEPBE | 2.527 | 2.386 | 2.387 | |||
| PBEPBEultrafine | 2.531 | 2.385 | 2.388 | |||
| PBE1PBE | 2.498 | 2.360 | 2.356 | |||
| HSEh1PBE | 2.504 | 2.365 | 2.362 | |||
| wB97X-D | 2.357 | |||||
| B97D3 | 2.538 | dnf | ||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | ||
| Moller Plesset perturbation | MP2 | 2.543 | 2.373 | 2.372 | 2.372 | |
| MP2=FULL | 2.543 | 2.373 | 2.368 | |||
| MP4 | 2.564 | 2.392 | 2.388 | |||
| B2PLYP | 2.530 | 2.382 | 2.380 | |||
| Configuration interaction | CID | 2.549 | 2.375 | 2.363 | ||
| CISD | 2.555 | 2.377 | 2.364 | |||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | ||
| Quadratic configuration interaction | QCISD | 2.568 | 2.389 | 2.382 | ||
| QCISD(T) | 2.572 | 2.397 | 2.392 | |||
| Coupled Cluster | CCD | 2.559 | 2.384 | 2.377 | ||
| CCSD | 2.567 | 2.388 | 2.381 | |||
| CCSD(T) | 2.573 | 2.397 | 2.392 | |||
| CCSD(T)=FULL | 2.573 | 2.397 | 2.392 | |||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.442 | 2.443 | 2.461 | 2.468 | 2.317 | 2.309 | |||
| ROHF | 2.317 | 2.309 | ||||||||
| density functional | LSDA | 2.484 | 2.484 | 2.500 | 2.497 | 2.316 | 2.305 | |||
| BLYP | 2.529 | 2.528 | 2.545 | 2.548 | 2.387 | 2.377 | ||||
| B1B95 | 2.473 | 2.473 | 2.491 | 2.490 | 2.320 | 2.311 | ||||
| B3LYP | 2.497 | 2.496 | 2.513 | 2.516 | 2.355 | 2.345 | ||||
| B3LYPultrafine | 2.497 | 2.497 | 2.513 | 2.516 | 2.355 | 2.345 | ||||
| B3PW91 | 2.479 | 2.478 | 2.496 | 2.498 | 2.332 | 2.322 | ||||
| mPW1PW91 | 2.470 | 2.469 | 2.487 | 2.490 | 2.324 | 2.313 | ||||
| M06-2X | 2.461 | 2.462 | 2.477 | 2.481 | 2.324 | 2.316 | ||||
| PBEPBE | 2.501 | 2.500 | 2.516 | 2.519 | 2.350 | 2.340 | ||||
| PBEPBEultrafine | 2.502 | 2.501 | 2.517 | 2.520 | 2.350 | 2.340 | ||||
| PBE1PBE | 2.468 | 2.467 | 2.485 | 2.488 | 2.322 | 2.312 | ||||
| HSEh1PBE | 2.472 | 2.471 | 2.489 | 2.492 | 2.326 | 2.316 | ||||
| TPSSh | 2.337 | 2.328 | ||||||||
| wB97X-D | 2.324 | 2.315 | ||||||||
| B97D3 | 2.365 | 2.354 | ||||||||
| Moller Plesset perturbation | MP2 | 2.506 | 2.506 | 2.516 | 2.525 | 2.319 | 2.307 | |||
| MP2=FULL | 2.506 | 2.506 | 2.516 | 2.526 | 2.316 | 2.304 | ||||
| ROMP2 | 2.318 | 2.307 | ||||||||
| MP3 | 2.332 | 2.323 | ||||||||
| MP3=FULL | 2.330 | 2.321 | ||||||||
| MP4 | 2.534 | 2.531 | 2.546 | 2.551 | 2.338 | 2.327 | ||||
| MP4=FULL | 2.335 | 2.324 | ||||||||
| B2PLYP | 2.497 | 2.497 | 2.512 | 2.517 | 2.340 | 2.330 | ||||
| B2PLYP=FULL | 2.340 | 2.329 | ||||||||
| B2PLYP=FULLultrafine | 2.340 | 2.329 | ||||||||
| Configuration interaction | CID | 2.523 | 2.517 | 2.536 | 2.538 | 2.318 | 2.304 | |||
| CISD | 2.530 | 2.524 | 2.543 | 2.544 | 2.320 | 2.304 | ||||
| Quadratic configuration interaction | QCISD | 2.539 | 2.534 | 2.552 | 2.555 | 2.333 | 2.323 | |||
| QCISD(T) | 2.542 | 2.538 | 2.556 | 2.560 | 2.341 | 2.331 | ||||
| QCISD(T)=FULL | 2.338 | 2.328 | ||||||||
| Coupled Cluster | CCD | 2.529 | 2.526 | 2.542 | 2.547 | 2.330 | 2.319 | |||
| CCSD | 2.538 | 2.533 | 2.551 | 2.554 | 2.333 | 2.322 | ||||
| CCSD=FULL | 2.330 | 2.319 | ||||||||
| CCSD(T) | 2.542 | 2.538 | 2.556 | 2.560 | 2.341 | 2.331 | ||||
| CCSD(T)=FULL | 2.542 | 2.538 | 2.556 | 2.561 | 2.338 | 2.327 |