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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 2.435 Å
| Display Options |
|---|
| semi-empirical | AM1 | dnf |
|---|---|---|
| PM3 | 2.392 | |
| PM6 | 2.512 | |
| composite | G2 | 2.399 |
| G3 | 2.422 | |
| G3B3 | 2.463 | |
| G4 | 2.458 | |
| CBS-Q | 2.401 |
| 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-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.363 | 2.584 | 2.410 | 2.541 | 2.400 | 2.400 | 2.404 | 2.424 | 2.424 | 2.361 | 2.416 | 2.422 | 2.424 | 2.418 | 2.416 | 2.428 | 2.418 | 2.416 | 2.428 | 2.418 |
| density functional | LSDA | 2.363 | 2.406 | 2.406 | 2.530 | 2.404 | 2.404 | 2.409 | 2.425 | 2.425 | 2.358 | 2.424 | 2.431 | 2.417 | 2.431 | 2.417 | |||||
| BLYP | 2.403 | 2.620 | 2.468 | 2.598 | 2.466 | 2.472 | 2.477 | 2.498 | 2.498 | 2.415 | 2.488 | 2.497 | 2.502 | 2.490 | 2.503 | 2.490 | 2.503 | 2.490 | |||
| B1B95 | 2.370 | 2.407 | 2.407 | 2.533 | 2.398 | 2.398 | 2.402 | 2.423 | 2.423 | 2.356 | 2.415 | 2.423 | 2.424 | 2.417 | 2.426 | 2.418 | 2.426 | 2.418 | |||
| B3LYP | 2.390 | 2.597 | 2.440 | 2.569 | 2.439 | 2.439 | 2.444 | 2.463 | 2.463 | 2.389 | 2.454 | 2.462 | 2.467 | 2.455 | 2.454 | 2.468 | 2.456 | 2.453 | 2.468 | 2.456 | |
| B3LYPultrafine | 2.596 | 2.439 | 2.439 | 2.444 | 2.463 | 2.389 | 2.454 | 2.462 | 2.467 | 2.455 | 2.468 | 2.456 | 2.468 | 2.456 | |||||||
| B3PW91 | 2.382 | 2.585 | 2.425 | 2.551 | 2.418 | 2.418 | 2.422 | 2.441 | 2.441 | 2.372 | 2.432 | 2.441 | 2.444 | 2.434 | 2.446 | 2.435 | 2.446 | 2.435 | |||
| mPW1PW91 | 2.378 | 2.580 | 2.419 | 2.544 | 2.411 | 2.411 | 2.415 | 2.434 | 2.434 | 2.367 | 2.426 | 2.434 | 2.437 | 2.428 | 2.439 | 2.428 | 2.439 | 2.428 | |||
| M06-2X | 2.365 | 2.587 | 2.424 | 2.540 | 2.402 | 2.402 | 2.406 | 2.429 | 2.429 | 2.365 | 2.422 | 2.435 | 2.428 | 2.429 | 2.432 | 2.429 | 2.432 | 2.430 | |||
| PBEPBE | 2.387 | 2.602 | 2.443 | 2.572 | 2.438 | 2.438 | 2.443 | 2.464 | 2.464 | 2.388 | 2.454 | 2.464 | 2.466 | 2.457 | 2.468 | 2.457 | 2.468 | 2.457 | |||
| PBEPBEultrafine | 2.601 | 2.438 | 2.438 | 2.443 | 2.464 | 2.389 | 2.454 | 2.463 | 2.466 | 2.457 | 2.468 | 2.457 | 2.468 | 2.457 | |||||||
| PBE1PBE | 2.376 | 2.418 | 2.418 | 2.545 | 2.409 | 2.409 | 2.413 | 2.433 | 2.433 | 2.366 | 2.424 | 2.432 | 2.435 | 2.426 | 2.437 | 2.427 | 2.437 | 2.427 | |||
| HSEh1PBE | 2.376 | 2.582 | 2.420 | 2.549 | 2.413 | 2.413 | 2.417 | 2.437 | 2.437 | 2.368 | 2.428 | 2.436 | 2.439 | 2.430 | 2.441 | 2.431 | 2.441 | 2.431 | |||
| TPSSh | 2.382 | 2.590 | 2.424 | 2.551 | 2.415 | 2.414 | 2.419 | 2.440 | 2.440 | 2.369 | 2.430 | 2.439 | 2.441 | 2.432 | 2.431 | 2.443 | 2.433 | 2.431 | 2.444 | 2.433 | |
| wB97X-D | 2.372 | 2.568 | 2.419 | 2.533 | 2.408 | 2.408 | 2.413 | 2.429 | 2.429 | 2.366 | 2.420 | 2.431 | 2.433 | 2.424 | 2.423 | 2.435 | 2.425 | 2.423 | 2.435 | 2.425 | |
| B97D3 | 2.404 | 2.609 | 2.444 | 2.579 | 2.444 | 2.444 | 2.449 | 2.472 | 2.472 | 2.391 | 2.461 | 2.470 | 2.474 | 2.462 | 2.459 | 2.476 | 2.462 | 2.459 | 2.476 | 2.462 | |
| 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-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.424 | 2.665 | 2.441 | 2.629 | 2.446 | 2.447 | 2.452 | 2.468 | 2.472 | 2.387 | 2.452 | 2.449 | 2.458 | 2.431 | 2.412 | 2.472 | 2.431 | 2.408 | 2.472 | 2.431 |
| MP2=FULL | 2.424 | 2.665 | 2.438 | 2.629 | 2.433 | 2.433 | 2.438 | 2.460 | 2.460 | 2.360 | 2.429 | 2.448 | 2.454 | 2.417 | 2.408 | 2.469 | 2.407 | 2.399 | 2.469 | 2.409 | |
| MP3 | 2.447 | 2.446 | dnf | 2.454 | 2.462 | 2.432 | 2.470 | 2.432 | |||||||||||||
| MP3=FULL | 2.651 | 2.441 | 2.613 | 2.435 | 2.435 | 2.440 | 2.464 | 2.464 | 2.365 | 2.433 | 2.454 | 2.459 | 2.422 | 2.468 | 2.414 | ||||||
| MP4 | 2.662 | 2.458 | 2.484 | 2.462 | 2.466 | 2.473 | 2.443 | 2.485 | 2.444 | 2.485 | 2.444 | ||||||||||
| MP4=FULL | 2.662 | 2.444 | 2.474 | 2.442 | 2.469 | 2.429 | 2.482 | 2.420 | 2.482 | 2.423 | |||||||||||
| B2PLYP | 2.403 | 2.622 | 2.440 | 2.591 | 2.441 | 2.441 | 2.446 | 2.466 | 2.466 | 2.388 | 2.453 | 2.458 | 2.463 | 2.448 | 2.469 | 2.448 | 2.469 | 2.448 | |||
| B2PLYP=FULL | 2.403 | 2.622 | 2.439 | 2.590 | 2.436 | 2.436 | 2.441 | 2.462 | 2.462 | 2.380 | 2.446 | 2.457 | 2.462 | 2.444 | 2.469 | 2.441 | 2.469 | 2.442 | |||
| B2PLYP=FULLultrafine | 2.403 | 2.621 | 2.439 | 2.590 | 2.436 | 2.436 | 2.441 | 2.462 | 2.462 | 2.380 | 2.446 | 2.457 | 2.462 | 2.444 | 2.469 | 2.441 | 2.469 | 2.442 | |||
| Configuration interaction | CID | 2.622 | 2.421 | 2.583 | 2.422 | 2.443 | 2.422 | 2.436 | 2.406 | 2.441 | 2.405 | ||||||||||
| CISD | 2.623 | 2.422 | 2.584 | 2.423 | 2.444 | 2.423 | 2.437 | 2.406 | 2.441 | 2.405 | |||||||||||
| 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-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.656 | 2.442 | 2.618 | 2.445 | 2.445 | 2.450 | 2.469 | 2.469 | 2.384 | 2.445 | 2.452 | 2.460 | 2.429 | 2.468 | 2.428 | 2.467 | 2.428 | |||
| QCISD(T) | 2.458 | 2.482 | 2.458 | 2.466 | 2.473 | 2.442 | 2.482 | 2.442 | 2.482 | 2.442 | |||||||||||
| QCISD(T)=FULL | 2.444 | 2.449 | 2.441 | 2.469 | 2.429 | 2.480 | 2.420 | ||||||||||||||
| Coupled Cluster | CCD | 2.652 | 2.440 | 2.614 | 2.443 | 2.443 | 2.447 | 2.465 | 2.465 | 2.381 | 2.442 | 2.448 | 2.457 | 2.426 | 2.465 | 2.425 | 2.465 | 2.425 | |||
| CCSD | 2.445 | 2.445 | 2.449 | 2.468 | 2.468 | 2.383 | 2.444 | 2.451 | 2.459 | 2.429 | 2.410 | 2.467 | 2.428 | 2.406 | 2.467 | 2.428 | |||||
| CCSD=FULL | 2.433 | 2.362 | 2.428 | 2.450 | 2.456 | 2.417 | 2.465 | 2.407 | |||||||||||||
| CCSD(T) | 2.457 | 2.457 | 2.461 | 2.482 | 2.482 | 2.393 | 2.458 | 2.465 | 2.472 | 2.442 | 2.423 | 2.482 | 2.441 | 2.418 | 2.482 | 2.441 | |||||
| CCSD(T)=FULL | 2.444 | dnf | 2.464 | 2.469 | 2.429 | dnf | 2.480 | 2.420 | dnf | ||||||||||||
| 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-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.514 | 2.514 | 2.579 | 2.518 | 2.411 | 2.416 | |||
| ROHF | 2.411 | |||||||||
| density functional | LSDA | 2.417 | ||||||||
| BLYP | 2.489 | 2.487 | ||||||||
| B1B95 | 2.416 | 2.415 | ||||||||
| B3LYP | 2.565 | 2.565 | 2.623 | 2.562 | 2.454 | 2.453 | ||||
| B3LYPultrafine | 2.454 | 2.453 | ||||||||
| B3PW91 | 2.433 | 2.432 | ||||||||
| mPW1PW91 | 2.426 | 2.426 | ||||||||
| M06-2X | 2.428 | 2.429 | ||||||||
| PBEPBE | 2.456 | 2.454 | ||||||||
| PBEPBEultrafine | 2.456 | 2.454 | ||||||||
| PBE1PBE | 2.425 | 2.424 | ||||||||
| HSEh1PBE | 2.428 | 2.428 | ||||||||
| TPSSh | 2.431 | 2.430 | ||||||||
| wB97X-D | 2.530 | 2.530 | 2.584 | 2.525 | 2.423 | 2.423 | ||||
| B97D3 | 2.463 | 2.458 | ||||||||
| Moller Plesset perturbation | MP2 | 2.625 | 2.625 | 2.684 | 2.620 | 2.423 | 2.421 | |||
| MP2=FULL | 2.416 | 2.411 | ||||||||
| MP3 | 2.425 | 2.425 | ||||||||
| MP3=FULL | 2.420 | 2.419 | ||||||||
| MP4 | 2.435 | 2.435 | ||||||||
| MP4=FULL | 2.428 | 2.425 | ||||||||
| B2PLYP | 2.444 | 2.443 | ||||||||
| B2PLYP=FULL | 2.442 | 2.440 | ||||||||
| B2PLYP=FULLultrafine | 2.442 | 2.440 | ||||||||
| Configuration interaction | CID | 2.399 | 2.399 | |||||||
| CISD | 2.399 | 2.399 | ||||||||
| Quadratic configuration interaction | QCISD | 2.421 | 2.422 | |||||||
| QCISD(T) | 2.434 | 2.435 | ||||||||
| QCISD(T)=FULL | 2.428 | 2.426 | ||||||||
| Coupled Cluster | CCD | 2.418 | 2.419 | |||||||
| CCSD | 2.421 | 2.422 | ||||||||
| CCSD=FULL | 2.415 | 2.413 | ||||||||
| CCSD(T) | 2.434 | 2.434 | ||||||||
| CCSD(T)=FULL | 2.427 | 2.425 |