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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 1.334 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.356 |
|---|---|---|
| PM6 | 1.370 | |
| composite | G2 | 1.317 |
| G3 | 1.317 | |
| G3B3 | 1.342 | |
| G4 | 1.334 | |
| CBS-Q | 1.316 |
| 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 | 1.388 | 1.344 | 1.344 | 1.337 | 1.316 | 1.317 | 1.315 | 1.314 | 1.315 | 1.314 | 1.310 | 1.313 | 1.318 | 1.312 | 1.318 | 1.312 | 1.312 | |
| density functional | BLYP | 1.452 | 1.398 | 1.398 | 1.389 | 1.351 | 1.362 | 1.362 | 1.360 | 1.361 | 1.358 | 1.364 | 1.358 | 1.363 | |||||
| B1B95 | 1.414 | 1.365 | 1.365 | 1.359 | 1.333 | 1.335 | 1.335 | 1.333 | 1.333 | 1.332 | 1.336 | 1.329 | 1.334 | 1.326 | |||||
| B3LYP | 1.425 | 1.372 | 1.372 | 1.367 | 1.342 | 1.342 | 1.342 | 1.340 | 1.339 | 1.336 | 1.340 | 1.351 | 1.338 | 1.350 | 1.338 | ||||
| B3LYPultrafine | 1.342 | 1.342 | 1.339 | 1.334 | |||||||||||||||
| B3PW91 | 1.368 | 1.368 | 1.362 | 1.338 | 1.338 | 1.338 | 1.336 | 1.335 | 1.339 | 1.334 | 1.339 | 1.331 | |||||||
| mPW1PW91 | 1.364 | 1.358 | 1.334 | 1.334 | 1.334 | 1.332 | 1.332 | 1.331 | 1.335 | 1.330 | 1.335 | ||||||||
| M06-2X | 1.364 | 1.335 | 1.328 | 1.330 | 1.328 | 1.328 | |||||||||||||
| PBEPBE | 1.386 | 1.354 | 1.354 | 1.354 | 1.352 | 1.352 | 1.351 | 1.348 | 1.363 | 1.350 | 1.350 | ||||||||
| PBEPBEultrafine | 1.354 | ||||||||||||||||||
| PBE1PBE | 1.334 | ||||||||||||||||||
| HSEh1PBE | 1.364 | 1.334 | 1.334 | 1.331 | |||||||||||||||
| TPSSh | 1.340 | 1.340 | 1.336 | 1.336 | |||||||||||||||
| wB97X-D | 1.352 | 1.332 | 1.332 | 1.329 | 1.329 | 1.332 | 1.328 | 1.328 | |||||||||||
| B97D3 | 1.386 | 1.353 | 1.353 | 1.351 | 1.347 | 1.350 | 1.349 | 1.349 | 1.349 | ||||||||||
| 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 | 1.385 | 1.385 | 1.385 | 1.341 | 1.347 | 1.348 | 1.336 | 1.342 | 1.332 | 1.342 | 1.348 | 1.340 | 1.352 | 1.335 | ||||
| MP2=FULL | 1.384 | 1.340 | 1.345 | 1.347 | 1.340 | 1.329 | 1.347 | 1.330 | 1.330 | ||||||||||
| MP3 | 1.339 | 1.335 | |||||||||||||||||
| MP3=FULL | 1.334 | 1.335 | |||||||||||||||||
| MP4 | 1.352 | ||||||||||||||||||
| B2PLYP | 1.338 | 1.333 | 1.334 | 1.339 | |||||||||||||||
| B2PLYP=FULLultrafine | 1.343 | 1.345 | 1.338 | 1.338 | 1.338 | ||||||||||||||
| Configuration interaction | CID | 1.337 | |||||||||||||||||
| CISD | 1.338 | ||||||||||||||||||
| 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 | 1.391 | 1.340 | 1.340 | 1.341 | 1.331 | 1.332 | 1.332 | |||||||||||
| Coupled Cluster | CCD | 1.337 | |||||||||||||||||
| CCSD | 1.339 | 1.330 | 1.330 | 1.331 | |||||||||||||||
| CCSD=FULL | 1.338 | 1.326 | 1.327 | 1.326 | |||||||||||||||
| 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 | 1.349 | 1.326 | 1.348 | 1.325 | 1.342 | 1.342 | 1.312 | ||
| density functional | B1B95 | 1.372 | 1.345 | |||||||
| B3LYP | 1.382 | 1.354 | 1.381 | 1.353 | 1.372 | 1.372 | 1.333 | |||
| PBEPBE | 1.341 | |||||||||
| Moller Plesset perturbation | MP2 | 1.403 | 1.358 | 1.401 | 1.357 | 1.395 | 1.395 | 1.334 |