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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 1.437 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.413 |
|---|---|---|
| PM6 | 1.452 | |
| composite | G2 | 1.419 |
| G3 | 1.419 | |
| G3B3 | 1.441 | |
| G4 | 1.433 | |
| CBS-Q | 1.419 |
| 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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.438 | 1.455 | 1.455 | 1.449 | 1.419 | 1.420 | 1.421 | 1.418 | 1.419 | 1.416 | 1.416 | 1.419 | 1.420 | 1.417 | 1.423 | 1.417 | 1.418 | |
| density functional | BLYP | 1.508 | 1.507 | 1.507 | 1.499 | 1.448 | 1.460 | 1.466 | 1.461 | 1.463 | 1.456 | 1.460 | 1.461 | 1.466 | |||||
| B1B95 | 1.471 | 1.472 | 1.472 | 1.463 | 1.428 | 1.430 | 1.433 | 1.430 | 1.431 | 1.427 | 1.429 | 1.428 | 1.432 | 1.425 | |||||
| B3LYP | 1.483 | 1.482 | 1.482 | 1.474 | 1.441 | 1.440 | 1.444 | 1.440 | 1.437 | 1.439 | 1.442 | 1.428 | 1.440 | 1.437 | 1.441 | ||||
| B3LYPultrafine | 1.441 | 1.445 | 1.441 | 1.436 | |||||||||||||||
| B3PW91 | 1.476 | 1.476 | 1.467 | 1.433 | 1.433 | 1.436 | 1.433 | 1.430 | 1.433 | 1.432 | 1.437 | 1.430 | |||||||
| mPW1PW91 | 1.471 | 1.463 | 1.429 | 1.429 | 1.432 | 1.428 | 1.430 | 1.426 | 1.429 | 1.428 | 1.433 | ||||||||
| M06-2X | 1.470 | 1.429 | 1.424 | 1.428 | 1.427 | 1.427 | |||||||||||||
| PBEPBE | 1.493 | 1.447 | 1.447 | 1.451 | 1.447 | 1.449 | 1.444 | 1.446 | 1.434 | 1.447 | 1.448 | ||||||||
| PBEPBEultrafine | 1.447 | ||||||||||||||||||
| PBE1PBE | 1.428 | ||||||||||||||||||
| HSEh1PBE | 1.471 | 1.429 | 1.432 | 1.429 | |||||||||||||||
| TPSSh | 1.437 | 1.439 | 1.434 | 1.436 | |||||||||||||||
| wB97X-D | 1.459 | 1.427 | 1.430 | 1.428 | 1.429 | 1.430 | 1.427 | 1.427 | |||||||||||
| B97D3 | 1.496 | 1.449 | 1.454 | 1.451 | 1.448 | 1.452 | 1.450 | 1.451 | 1.451 | ||||||||||
| 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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.492 | 1.492 | 1.493 | 1.436 | 1.441 | 1.447 | 1.431 | 1.436 | 1.428 | 1.438 | 1.439 | 1.436 | 1.452 | 1.432 | ||||
| MP2=FULL | 1.492 | 1.435 | 1.440 | 1.444 | 1.435 | 1.425 | 1.437 | 1.426 | 1.427 | ||||||||||
| MP3 | 1.438 | 1.431 | |||||||||||||||||
| MP3=FULL | 1.432 | 1.432 | |||||||||||||||||
| MP4 | 1.448 | ||||||||||||||||||
| B2PLYP | 1.435 | 1.431 | 1.433 | 1.441 | |||||||||||||||
| B2PLYP=FULLultrafine | 1.441 | 1.439 | 1.438 | 1.439 | 1.440 | ||||||||||||||
| Configuration interaction | CID | 1.423 | |||||||||||||||||
| CISD | 1.424 | ||||||||||||||||||
| 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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.477 | 1.437 | 1.436 | 1.436 | 1.428 | 1.429 | 1.431 | |||||||||||
| Coupled Cluster | CCD | 1.434 | |||||||||||||||||
| CCSD | 1.436 | 1.428 | 1.428 | 1.430 | |||||||||||||||
| CCSD=FULL | 1.434 | 1.425 | 1.424 | 1.425 | |||||||||||||||
| 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 | aug-cc-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.459 | 1.430 | 1.457 | 1.429 | 1.454 | 1.454 | 1.418 | ||
| density functional | B1B95 | 1.469 | 1.438 | |||||||
| B3LYP | 1.487 | 1.456 | 1.485 | 1.455 | 1.477 | 1.477 | 1.435 | |||
| PBEPBE | 1.439 | |||||||||
| Moller Plesset perturbation | MP2 | 1.507 | 1.458 | 1.504 | 1.456 | 1.502 | 1.502 | 1.430 |