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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 1.414 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.421 |
|---|---|---|
| PM3 | 1.471 | |
| PM6 | 1.450 | |
| composite | G2 | 1.419 |
| G3 | 1.413 | |
| G3B3 | 1.439 | |
| G3MP2 | 1.413 | |
| G4 | 1.423 | |
| CBS-Q | 1.408 |
| 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 | 1.412 | 1.432 | 1.417 | 1.417 | 1.419 | 1.400 | 1.401 | 1.416 | 1.409 | 1.397 | 1.407 | 1.407 | 1.412 | 1.408 | 1.407 | 1.412 | 1.408 | 1.407 | 1.412 | 1.408 |
| ROHF | 1.432 | 1.417 | 1.416 | 1.419 | 1.400 | 1.418 | 1.416 | 1.409 | 1.408 | 1.407 | 1.412 | 1.408 | 1.407 | 1.412 | 1.408 | 1.407 | 1.412 | 1.408 | |||
| density functional | LSDA | 1.439 | 1.463 | 1.438 | 1.448 | 1.442 | 1.421 | 1.424 | 1.441 | 1.431 | 1.416 | 1.437 | 1.429 | 1.436 | |||||||
| BLYP | 1.449 | 1.470 | 1.447 | 1.454 | 1.455 | 1.429 | 1.432 | 1.449 | 1.438 | 1.425 | 1.436 | 1.436 | 1.446 | 1.436 | 1.444 | 1.436 | 1.444 | 1.436 | |||
| B1B95 | 1.435 | 1.448 | 1.428 | 1.433 | 1.430 | 1.411 | 1.413 | 1.420 | 1.420 | 1.408 | 1.417 | 1.417 | 1.425 | 1.418 | 1.424 | 1.418 | 1.424 | 1.417 | |||
| B3LYP | 1.437 | 1.455 | 1.434 | 1.440 | 1.438 | 1.418 | 1.419 | 1.436 | 1.426 | 1.413 | 1.424 | 1.424 | 1.433 | 1.424 | 1.424 | 1.432 | 1.424 | 1.424 | 1.432 | 1.424 | |
| B3LYPultrafine | 1.455 | 1.439 | 1.418 | 1.420 | 1.436 | 1.414 | 1.424 | 1.425 | 1.433 | 1.425 | 1.432 | 1.426 | 1.432 | 1.424 | |||||||
| B3PW91 | 1.436 | 1.452 | 1.431 | 1.436 | 1.434 | 1.413 | 1.415 | 1.432 | 1.423 | 1.410 | 1.421 | 1.421 | 1.428 | 1.422 | 1.428 | 1.423 | 1.428 | 1.422 | |||
| mPW1PW91 | 1.449 | 1.449 | 1.428 | 1.433 | 1.431 | 1.411 | 1.412 | 1.429 | 1.421 | 1.408 | 1.419 | 1.419 | 1.425 | 1.419 | 1.425 | 1.419 | 1.425 | 1.419 | |||
| M06-2X | 1.429 | 1.449 | 1.430 | 1.433 | 1.432 | 1.411 | 1.414 | 1.430 | 1.421 | 1.409 | 1.419 | 1.421 | 1.426 | 1.422 | 1.426 | 1.422 | 1.426 | 1.421 | |||
| PBEPBE | 1.446 | 1.467 | 1.442 | 1.449 | 1.445 | 1.424 | 1.426 | 1.444 | 1.434 | 1.420 | 1.432 | 1.432 | 1.439 | 1.432 | 1.439 | 1.432 | 1.439 | 1.432 | |||
| PBEPBEultrafine | 1.466 | 1.445 | 1.424 | 1.427 | 1.444 | 1.421 | 1.432 | 1.433 | 1.440 | 1.433 | 1.440 | 1.433 | 1.439 | 1.432 | |||||||
| PBE1PBE | 1.433 | 1.429 | 1.429 | 1.434 | 1.432 | 1.432 | 1.414 | 1.431 | 1.422 | 1.409 | 1.420 | 1.420 | 1.426 | 1.420 | 1.426 | 1.420 | 1.426 | 1.420 | |||
| HSEh1PBE | 1.434 | 1.451 | 1.430 | 1.435 | 1.433 | 1.412 | 1.414 | 1.431 | 1.422 | 1.409 | 1.421 | 1.421 | 1.427 | 1.421 | 1.427 | 1.421 | 1.427 | 1.421 | |||
| TPSSh | 1.436 | 1.452 | 1.431 | 1.435 | 1.437 | 1.413 | 1.415 | 1.432 | 1.423 | 1.409 | 1.422 | 1.422 | 1.429 | 1.423 | 1.421 | 1.429 | 1.422 | 1.421 | 1.429 | 1.422 | |
| wB97X-D | 1.434 | 1.446 | 1.431 | 1.431 | 1.434 | 1.410 | 1.412 | 1.428 | 1.420 | 1.407 | 1.418 | 1.418 | 1.412 | 1.419 | 1.418 | 1.425 | 1.419 | 1.418 | 1.425 | 1.418 | |
| B97D3 | 1.448 | 1.460 | 1.436 | 1.444 | 1.439 | 1.418 | 1.420 | 1.438 | 1.428 | 1.414 | 1.426 | 1.426 | 1.434 | 1.426 | 1.425 | 1.433 | 1.425 | 1.425 | 1.433 | 1.426 | |
| 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 | 1.427 | 1.450 | 1.429 | 1.436 | 1.441 | 1.406 | 1.408 | 1.432 | 1.412 | 1.402 | 1.416 | 1.407 | 1.418 | 1.405 | 1.403 | 1.420 | 1.405 | 1.403 | 1.420 | 1.407 |
| MP2=FULL | 1.427 | 1.450 | 1.429 | 1.435 | 1.441 | 1.404 | 1.406 | 1.428 | 1.409 | 1.392 | 1.412 | 1.408 | 1.417 | 1.399 | 1.400 | 1.419 | 1.396 | 1.399 | 1.419 | 1.400 | |
| MP3 | 1.440 | 1.406 | 1.418 | 1.409 | 1.420 | 1.410 | 1.422 | 1.410 | |||||||||||||
| MP3=FULL | 1.457 | 1.433 | 1.440 | 1.445 | 1.406 | 1.407 | 1.433 | 1.412 | 1.399 | 1.415 | 1.410 | 1.419 | 1.405 | 1.421 | 1.403 | 1.421 | 1.403 | ||||
| MP4 | 1.462 | 1.443 | 1.416 | 1.421 | 1.411 | 1.422 | 1.411 | 1.425 | 1.412 | 1.425 | 1.412 | ||||||||||
| MP4=FULL | 1.462 | 1.442 | 1.414 | 1.418 | 1.421 | 1.408 | 1.424 | 1.405 | 1.423 | 1.406 | |||||||||||
| B2PLYP | 1.432 | 1.451 | 1.430 | 1.436 | 1.439 | 1.411 | 1.414 | 1.431 | 1.420 | 1.407 | 1.420 | 1.417 | 1.426 | 1.418 | 1.426 | 1.418 | 1.426 | 1.417 | |||
| B2PLYP=FULL | 1.432 | 1.451 | 1.430 | 1.436 | 1.435 | 1.411 | 1.413 | 1.431 | 1.419 | 1.407 | 1.419 | 1.417 | 1.425 | 1.416 | 1.426 | 1.415 | 1.426 | 1.415 | |||
| B2PLYP=FULLultrafine | 1.432 | 1.451 | 1.431 | 1.436 | 1.435 | 1.411 | 1.414 | 1.431 | 1.419 | 1.407 | 1.419 | 1.417 | 1.426 | 1.416 | 1.426 | 1.415 | 1.426 | 1.416 | |||
| Configuration interaction | CID | 1.461 | 1.433 | 1.444 | 1.439 | 1.433 | 1.416 | 1.420 | 1.407 | 1.420 | 1.407 | ||||||||||
| CISD | 1.463 | 1.434 | 1.445 | 1.440 | 1.434 | 1.417 | 1.420 | 1.408 | 1.421 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.465 | 1.437 | 1.448 | 1.449 | 1.410 | 1.412 | 1.438 | 1.416 | 1.407 | 1.421 | 1.411 | 1.423 | 1.411 | 1.425 | 1.411 | 1.424 | 1.411 | |||
| QCISD(T) | 1.445 | 1.440 | 1.423 | 1.413 | 1.424 | 1.413 | 1.427 | 1.413 | 1.426 | 1.413 | |||||||||||
| QCISD(T)=FULL | 1.444 | 1.411 | 1.420 | 1.423 | 1.409 | 1.408 | 1.425 | 1.406 | 1.407 | 1.425 | 1.407 | ||||||||||
| QCISD(TQ) | 1.445 | 1.413 | 1.423 | 1.424 | 1.413 | 1.412 | 1.427 | 1.414 | 1.411 | 1.426 | 1.413 | ||||||||||
| QCISD(TQ)=FULL | 1.445 | 1.412 | 1.420 | 1.423 | 1.409 | dnf | 1.425 | 1.407 | dnf | 1.425 | dnf | ||||||||||
| Coupled Cluster | CCD | 1.463 | 1.436 | 1.445 | 1.448 | 1.409 | 1.411 | 1.437 | 1.415 | 1.408 | 1.419 | 1.410 | 1.422 | 1.410 | 1.424 | 1.410 | 1.423 | 1.410 | |||
| CCSD | 1.449 | 1.410 | 1.412 | 1.438 | 1.416 | 1.407 | 1.420 | 1.411 | 1.423 | 1.411 | 1.409 | 1.425 | 1.410 | 1.409 | 1.424 | 1.411 | |||||
| CCSD=FULL | 1.449 | 1.398 | 1.417 | 1.412 | 1.422 | 1.406 | 1.405 | 1.423 | 1.402 | 1.404 | 1.423 | 1.404 | |||||||||
| CCSD(T) | 1.445 | 1.410 | 1.413 | 1.440 | 1.418 | 1.410 | 1.423 | 1.413 | 1.424 | 1.413 | 1.411 | 1.426 | 1.413 | 1.411 | 1.426 | 1.413 | |||||
| CCSD(T)=FULL | 1.444 | 1.420 | 1.413 | 1.423 | 1.410 | 1.408 | 1.425 | 1.406 | 1.407 | 1.425 | 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 | 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 | 1.431 | 1.434 | 1.443 | 1.429 | 1.406 | 1.406 | |||
| ROHF | 1.406 | 1.408 | ||||||||
| density functional | LSDA | 1.431 | ||||||||
| BLYP | 1.438 | 1.435 | ||||||||
| B1B95 | 1.458 | 1.419 | 1.417 | |||||||
| B3LYP | 1.460 | 1.461 | 1.467 | 1.455 | 1.425 | 1.425 | ||||
| B3LYPultrafine | 1.425 | 1.424 | ||||||||
| B3PW91 | 1.423 | 1.421 | ||||||||
| mPW1PW91 | 1.420 | 1.419 | ||||||||
| M06-2X | 1.421 | 1.421 | ||||||||
| PBEPBE | 1.434 | 1.434 | ||||||||
| PBEPBEultrafine | 1.434 | 1.432 | ||||||||
| PBE1PBE | 1.421 | 1.420 | ||||||||
| HSEh1PBE | 1.422 | 1.420 | ||||||||
| TPSSh | 1.423 | 1.422 | ||||||||
| wB97X-D | 1.450 | 1.453 | 1.459 | 1.446 | 1.419 | 1.418 | ||||
| B97D3 | 1.428 | 1.425 | ||||||||
| Moller Plesset perturbation | MP2 | 1.454 | 1.456 | 1.461 | 1.450 | 1.404 | 1.407 | |||
| MP2=FULL | 1.401 | 1.405 | ||||||||
| ROMP2 | 1.404 | |||||||||
| MP3 | 1.407 | 1.411 | ||||||||
| MP3=FULL | 1.405 | 1.409 | ||||||||
| MP4 | 1.410 | 1.414 | ||||||||
| MP4=FULL | 1.407 | 1.411 | ||||||||
| B2PLYP | 1.417 | 1.417 | ||||||||
| B2PLYP=FULL | 1.416 | 1.416 | ||||||||
| B2PLYP=FULLultrafine | 1.416 | 1.417 | ||||||||
| Configuration interaction | CID | 1.405 | 1.408 | |||||||
| CISD | 1.405 | 1.409 | ||||||||
| Quadratic configuration interaction | QCISD | 1.409 | 1.413 | |||||||
| QCISD(T) | 1.411 | 1.415 | ||||||||
| QCISD(T)=FULL | 1.408 | 1.412 | ||||||||
| QCISD(TQ) | 1.416 | |||||||||
| QCISD(TQ)=FULL | 1.413 | |||||||||
| Coupled Cluster | CCD | 1.408 | 1.412 | |||||||
| CCSD | 1.409 | 1.413 | ||||||||
| CCSD=FULL | 1.406 | 1.411 | ||||||||
| CCSD(T) | 1.411 | 1.415 | ||||||||
| CCSD(T)=FULL | 1.408 | 1.412 |