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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 1.413 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.433 |
|---|---|---|
| PM3 | 1.468 | |
| PM6 | 1.433 | |
| composite | G2 | 1.409 |
| G3 | 1.409 | |
| G3B3 | 1.435 | |
| G4 | 1.424 | |
| CBS-Q | 1.407 |
| 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.659 | 1.529 | 1.414 | 1.564 | 1.409 | 1.409 | 1.409 | 1.400 | 1.400 | 1.395 | 1.413 | 1.420 | 1.400 | 1.426 | 1.401 | 1.391 | 1.392 | 1.401 | |
| density functional | LSDA | 1.587 | 1.451 | 1.575 | 1.449 | 1.449 | 1.449 | 1.439 | 1.439 | 1.432 | 1.450 | 1.461 | 1.436 | 1.464 | 1.436 | 1.424 | 1.425 | |||
| BLYP | 1.613 | 1.577 | 1.473 | 1.602 | 1.447 | 1.468 | 1.468 | 1.459 | 1.459 | 1.450 | 1.470 | 1.481 | 1.454 | 1.442 | 1.443 | |||||
| B1B95 | 1.580 | 1.439 | 1.564 | 1.436 | 1.436 | 1.435 | 1.426 | 1.426 | 1.421 | 1.438 | 1.447 | 1.425 | 1.451 | 1.425 | 1.415 | 1.416 | ||||
| B3LYP | 1.592 | 1.553 | 1.450 | 1.576 | 1.446 | 1.446 | 1.446 | 1.437 | 1.437 | 1.430 | 1.448 | 1.458 | 1.434 | 1.461 | 1.434 | 1.423 | 1.424 | |||
| B3LYPultrafine | 1.446 | 1.458 | 1.434 | 1.461 | 1.434 | 1.423 | 1.424 | |||||||||||||
| B3PW91 | 1.586 | 1.549 | 1.447 | 1.571 | 1.443 | 1.443 | 1.442 | 1.434 | 1.434 | 1.428 | 1.445 | 1.454 | 1.431 | 1.421 | 1.422 | |||||
| mPW1PW91 | 1.582 | 1.544 | 1.443 | 1.567 | 1.439 | 1.439 | 1.438 | 1.429 | 1.429 | 1.424 | 1.441 | 1.450 | 1.427 | 1.454 | 1.428 | 1.417 | 1.418 | |||
| M06-2X | 1.581 | 1.539 | 1.438 | 1.562 | 1.434 | 1.434 | 1.433 | 1.425 | 1.425 | 1.420 | 1.414 | 1.435 | 1.444 | 1.424 | 1.449 | 1.425 | 1.415 | 1.416 | ||
| PBEPBE | 1.603 | 1.570 | 1.467 | 1.594 | 1.462 | 1.462 | 1.462 | 1.453 | 1.453 | 1.446 | 1.464 | 1.475 | 1.449 | 1.477 | 1.450 | 1.439 | 1.439 | |||
| PBEPBEultrafine | 1.462 | 1.474 | 1.449 | 1.477 | 1.450 | 1.439 | 1.439 | |||||||||||||
| PBE1PBE | 1.581 | 1.443 | 1.567 | 1.439 | 1.439 | 1.439 | 1.430 | 1.430 | 1.424 | 1.441 | 1.450 | 1.428 | 1.454 | 1.429 | 1.418 | 1.419 | ||||
| HSEh1PBE | 1.582 | 1.545 | 1.443 | 1.568 | 1.439 | 1.439 | 1.439 | 1.430 | 1.430 | 1.424 | 1.442 | 1.451 | 1.428 | 1.455 | 1.429 | 1.418 | 1.419 | |||
| TPSSh | 1.437 | 1.437 | 1.426 | 1.429 | ||||||||||||||||
| wB97X-D | 1.430 | 1.429 | 1.429 | 1.423 | 1.431 | 1.429 | 1.421 | 1.421 | ||||||||||||
| B97D3 | 1.502 | 1.441 | 1.441 | 1.435 | 1.425 | 1.459 | 1.433 | 1.444 | 1.444 | |||||||||||
| 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.545 | 1.534 | 1.448 | 1.549 | 1.436 | 1.446 | 1.448 | 1.427 | 1.432 | 1.430 | 1.447 | 1.455 | 1.433 | 1.465 | 1.436 | 1.424 | 1.427 | ||
| MP2=FULL | 1.545 | 1.533 | 1.447 | 1.549 | 1.445 | 1.445 | 1.447 | 1.432 | 1.432 | 1.428 | 1.446 | 1.454 | 1.430 | 1.463 | 1.432 | 1.421 | 1.423 | |||
| MP3 | 1.433 | 1.428 | 1.410 | 1.412 | ||||||||||||||||
| MP3=FULL | 1.427 | 1.428 | ||||||||||||||||||
| MP4 | 1.553 | 1.455 | 1.443 | 1.459 | 1.467 | 1.442 | 1.478 | 1.445 | 1.432 | 1.436 | ||||||||||
| MP4=FULL | 1.553 | 1.454 | 1.442 | 1.466 | 1.438 | 1.476 | 1.441 | 1.429 | 1.431 | |||||||||||
| B2PLYP=FULLultrafine | 1.447 | 1.458 | 1.434 | 1.435 | ||||||||||||||||
| Configuration interaction | CID | 1.534 | 1.429 | 1.559 | 1.426 | 1.412 | 1.401 | 1.403 | ||||||||||||
| CISD | 1.538 | 1.432 | 1.566 | 1.427 | 1.413 | 1.402 | 1.403 | |||||||||||||
| 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.569 | 1.448 | 1.615 | 1.444 | 1.444 | 1.445 | 1.430 | 1.430 | 1.425 | 1.445 | 1.455 | 1.428 | 1.464 | 1.431 | 1.419 | 1.421 | |||
| QCISD(T) | 1.449 | 1.451 | 1.460 | 1.435 | 1.471 | 1.437 | 1.425 | 1.428 | ||||||||||||
| Coupled Cluster | CCD | 1.540 | 1.437 | 1.565 | 1.436 | 1.436 | 1.437 | 1.422 | 1.422 | 1.418 | 1.436 | 1.445 | 1.421 | 1.454 | 1.423 | 1.412 | 1.415 | |||
| CCSD | 1.441 | 1.441 | 1.451 | 1.425 | 1.460 | 1.428 | 1.416 | 1.418 | ||||||||||||
| CCSD=FULL | 1.440 | 1.441 | 1.450 | 1.422 | 1.458 | 1.424 | 1.412 | 1.414 | ||||||||||||
| CCSD(T) | 1.448 | 1.449 | 1.458 | 1.433 | 1.469 | 1.436 | 1.424 | 1.427 | ||||||||||||
| CCSD(T)=FULL | 1.447 | 1.449 | 1.458 | 1.430 | 1.467 | 1.432 | 1.420 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.573 | 1.420 | 1.563 | 1.420 | 1.555 | 1.537 | 1.394 | ||
| density functional | B3LYP | 1.586 | 1.456 | 1.579 | 1.455 | 1.569 | 1.555 | 1.420 | ||
| PBEPBE | 1.430 | |||||||||
| Moller Plesset perturbation | MP2 | 1.550 | 1.457 | 1.546 | 1.456 | 1.541 | 1.531 | 1.421 |