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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 1.343 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.314 |
|---|---|---|
| PM3 | 1.159 | |
| PM6 | 1.322 | |
| composite | G2 | 1.347 |
| G3 | 1.347 | |
| G3B3 | 1.349 | |
| G4 | 1.344 | |
| CBS-Q | 1.348 |
| 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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.301 | 1.356 | 1.356 | 1.353 | 1.348 | 1.346 | 1.345 | 1.346 | 1.343 | 1.343 | 1.341 | 1.343 | 1.352 | 1.159 | 1.341 | 1.348 | 1.342 | 1.340 | 1.351 | 1.342 | 1.342 |
| ROHF | 1.300 | 1.354 | 1.354 | 1.352 | 1.346 | 1.345 | 1.344 | 1.345 | 1.341 | 1.341 | 1.339 | 1.343 | 1.350 | 1.342 | 1.341 | 1.345 | 1.340 | 1.341 | 1.351 | 1.342 | ||
| density functional | LSDA | 1.327 | 1.377 | 1.377 | 1.373 | 1.365 | 1.364 | 1.364 | 1.362 | 1.359 | 1.360 | 1.361 | 1.373 | 1.358 | 1.368 | 1.357 | 1.370 | 1.357 | ||||
| BLYP | 1.327 | 1.365 | 1.365 | 1.361 | 1.354 | 1.353 | 1.353 | 1.351 | 1.348 | 1.349 | 1.352 | 1.360 | 1.159 | 1.357 | 1.359 | 1.347 | ||||||
| B1B95 | 1.320 | 1.362 | 1.362 | 1.359 | 1.352 | 1.351 | 1.351 | 1.347 | 1.347 | 1.347 | 1.348 | 1.358 | 1.346 | 1.352 | 1.344 | 1.355 | 1.344 | |||||
| B3LYP | 1.319 | 1.359 | 1.359 | 1.355 | 1.349 | 1.347 | 1.347 | 1.345 | 1.344 | 1.344 | 1.342 | 1.346 | 1.355 | 1.342 | 1.339 | 1.350 | 1.341 | 1.340 | 1.353 | 1.341 | ||
| B3LYPultrafine | 1.360 | 1.349 | 1.348 | 1.348 | 1.346 | 1.346 | 1.355 | 1.342 | 1.350 | 1.342 | 1.353 | 1.341 | ||||||||||
| B3PW91 | 1.321 | 1.365 | 1.365 | 1.361 | dnf | 1.353 | 1.353 | 1.352 | 1.349 | 1.350 | 1.351 | 1.159 | 1.159 | 1.356 | 1.359 | 1.348 | ||||||
| mPW1PW91 | 1.320 | 1.364 | 1.364 | 1.361 | 1.354 | 1.353 | 1.353 | 1.352 | 1.349 | 1.349 | 1.351 | 1.360 | 1.348 | 1.355 | 1.347 | 1.358 | 1.348 | |||||
| M06-2X | 1.319 | 1.361 | 1.361 | 1.362 | 1.355 | 1.352 | 1.352 | 1.349 | 1.345 | 1.348 | 1.343 | 1.348 | 1.356 | 1.344 | 1.351 | 1.343 | 1.354 | 1.343 | ||||
| PBEPBE | 1.330 | 1.374 | 1.374 | 1.371 | 1.364 | 1.362 | 1.362 | 1.361 | 1.358 | 1.358 | 1.357 | 1.361 | 1.370 | 1.357 | 1.365 | 1.356 | 1.368 | 1.356 | ||||
| PBEPBEultrafine | 1.374 | 1.364 | 1.362 | 1.362 | 1.361 | 1.361 | 1.370 | 1.357 | 1.365 | 1.356 | 1.368 | 1.356 | ||||||||||
| PBE1PBE | 1.321 | 1.367 | 1.367 | 1.364 | 1.357 | 1.357 | 1.355 | 1.355 | 1.351 | 1.351 | 1.353 | 1.362 | 1.351 | 1.358 | 1.349 | 1.361 | 1.349 | |||||
| HSEh1PBE | 1.320 | 1.366 | 1.366 | 1.363 | 1.356 | 1.355 | 1.355 | 1.354 | 1.350 | 1.351 | 1.352 | 1.362 | 1.350 | 1.357 | 1.349 | 1.360 | 1.349 | |||||
| TPSSh | 1.369 | 1.369 | 1.365 | 1.357 | 1.357 | 1.355 | 1.357 | 1.353 | 1.355 | 1.364 | 1.352 | 1.359 | 1.351 | 1.362 | 1.351 | |||||||
| wB97X-D | 1.367 | 1.358 | 1.356 | 1.351 | 1.352 | 1.356 | 1.351 | 1.350 | ||||||||||||||
| B97D3 | 1.383 | 1.373 | 1.371 | 1.366 | 1.365 | 1.374 | 1.365 | 1.368 | 1.369 | |||||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.315 | 1.364 | 1.364 | 1.363 | 1.348 | 1.340 | 1.339 | 1.350 | 1.342 | 1.340 | 1.339 | 1.352 | 1.342 | 1.338 | 1.351 | 1.341 | 1.339 | 1.350 | 1.340 | ||
| MP2=FULL | 1.316 | 1.364 | 1.365 | 1.363 | 1.347 | 1.340 | 1.338 | 1.349 | 1.339 | 1.338 | 1.339 | 1.352 | 1.332 | 1.333 | 1.348 | 1.317 | 1.333 | 1.349 | 1.337 | |||
| ROMP2 | 1.315 | 1.363 | 1.363 | 1.362 | 1.347 | 1.339 | 1.339 | 1.349 | 1.340 | 1.339 | 1.338 | 1.352 | 1.341 | 1.350 | 1.350 | 1.339 | ||||||
| MP3 | 1.350 | 1.340 | 1.340 | 1.353 | 1.345 | 1.351 | 1.343 | |||||||||||||||
| MP3=FULL | 1.350 | 1.339 | 1.339 | 1.353 | 1.334 | 1.350 | 1.339 | |||||||||||||||
| MP4 | 1.375 | 1.353 | 1.357 | 1.344 | 1.341 | 1.355 | 1.347 | 1.356 | 1.346 | 1.353 | 1.345 | |||||||||||
| MP4=FULL | 1.374 | 1.353 | 1.342 | 1.355 | 1.336 | 1.353 | 1.318 | 1.352 | 1.342 | |||||||||||||
| B2PLYP | 1.315 | 1.360 | 1.360 | 1.357 | 1.348 | 1.344 | 1.344 | 1.346 | 1.341 | 1.342 | 1.343 | 1.352 | 1.342 | 1.349 | 1.340 | 1.351 | 1.340 | |||||
| B2PLYP=FULL | 1.315 | 1.360 | 1.360 | 1.357 | 1.348 | 1.344 | 1.344 | 1.346 | 1.340 | 1.340 | 1.342 | 1.352 | 1.338 | 1.348 | 1.333 | 1.350 | 1.339 | |||||
| B2PLYP=FULLultrafine | 1.348 | 1.352 | 1.338 | 1.333 | ||||||||||||||||||
| Configuration interaction | CID | 1.377 | 1.377 | 1.376 | 1.354 | 1.358 | 1.354 | 1.346 | ||||||||||||||
| CISD | 1.379 | 1.380 | 1.379 | 1.357 | 1.362 | 1.356 | 1.348 | |||||||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.379 | 1.378 | 1.379 | 1.357 | 1.344 | 1.344 | 1.361 | 1.346 | 1.345 | 1.345 | 1.358 | 1.349 | 1.358 | 1.348 | 1.356 | 1.348 | |||||
| QCISD(T) | 1.358 | 1.345 | 1.345 | 1.363 | 1.345 | 1.359 | 1.350 | 1.359 | 1.349 | 1.357 | 1.348 | |||||||||||
| QCISD(T)=FULL | 1.357 | 1.344 | 1.358 | 1.339 | 1.340 | 1.356 | 1.321 | 1.340 | 1.356 | |||||||||||||
| QCISD(TQ) | dnf | |||||||||||||||||||||
| QCISD(TQ)=FULL | 1.357 | 1.344 | 1.358 | 1.340 | 1.357 | 1.321 | 1.340 | dnf | ||||||||||||||
| Coupled Cluster | CCD | 1.377 | 1.377 | 1.376 | 1.354 | 1.342 | 1.342 | 1.358 | 1.345 | 1.343 | 1.343 | 1.356 | 1.348 | 1.356 | 1.347 | 1.354 | 1.346 | |||||
| CCSD | 1.357 | 1.344 | 1.344 | 1.362 | 1.345 | 1.358 | 1.349 | 1.345 | 1.358 | 1.348 | 1.346 | 1.356 | 1.348 | |||||||||
| CCSD=FULL | 1.357 | 1.345 | 1.357 | 1.338 | 1.340 | 1.355 | 1.320 | 1.339 | 1.355 | 1.344 | ||||||||||||
| CCSD(T) | 1.381 | 1.358 | 1.345 | 1.345 | 1.363 | 1.347 | 1.350 | 1.345 | 1.359 | 1.350 | 1.346 | 1.359 | 1.349 | 1.346 | 1.357 | 1.348 | ||||||
| CCSD(T)=FULL | 1.357 | 1.345 | 1.358 | 1.339 | 1.340 | 1.356 | 1.321 | 1.340 | 1.356 | 1.345 | ||||||||||||
| 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 | cc-pCVDZ | 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 | 1.368 | 1.347 | 1.351 | 1.350 | 1.361 | 1.326 | 1.347 | ||
| density functional | B1B95 | 1.368 | 1.349 | |||||||
| B3LYP | 1.369 | 1.352 | 1.358 | 1.355 | 1.361 | 1.328 | 1.348 | |||
| PBEPBE | 1.360 | |||||||||
| Moller Plesset perturbation | MP2 | 1.381 | 1.355 | 1.361 | 1.353 | 1.370 | 1.329 | 1.344 |