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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 1.337 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.331 |
|---|---|---|
| PM6 | 1.335 | |
| composite | G2 | 1.324 |
| G3 | 1.324 | |
| G3B3 | 1.343 | |
| G4 | 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.315 | 1.322 | 1.322 | 1.329 | 1.324 | 1.323 | 1.327 | 1.323 | 1.323 | 1.320 | 1.321 | 1.321 | 1.328 | 1.330 | 1.321 | dnf | |
| density functional | LSDA | 1.348 | 1.342 | 1.342 | 1.347 | 1.343 | 1.343 | 1.345 | 1.338 | 1.338 | 1.339 | 1.346 | 1.335 | 1.346 | ||||
| BLYP | 1.363 | 1.354 | 1.360 | 1.354 | 1.355 | 1.359 | 1.352 | 1.351 | 1.358 | 1.348 | 1.359 | |||||||
| B1B95 | 1.342 | 1.338 | 1.338 | 1.344 | 1.338 | 1.339 | 1.341 | 1.336 | 1.336 | 1.335 | 1.341 | 1.331 | dnf | |||||
| B3LYP | 1.347 | 1.341 | 1.341 | 1.348 | 1.343 | 1.343 | 1.346 | 1.340 | 1.339 | 1.337 | 1.338 | 1.346 | 1.336 | 1.336 | ||||
| B3LYPultrafine | 1.343 | 1.336 | 1.336 | |||||||||||||||
| B3PW91 | 1.342 | 1.342 | 1.347 | 1.342 | 1.342 | 1.339 | 1.339 | 1.344 | 1.336 | 1.345 | ||||||||
| mPW1PW91 | 1.339 | 1.344 | 1.340 | 1.339 | 1.342 | 1.336 | 1.336 | 1.336 | 1.342 | 1.343 | ||||||||
| M06-2X | 1.337 | 1.337 | 1.331 | |||||||||||||||
| PBEPBE | 1.353 | 1.354 | 1.353 | 1.356 | 1.350 | 1.350 | 1.350 | 1.347 | 1.355 | 1.347 | ||||||||
| PBEPBEultrafine | 1.354 | |||||||||||||||||
| PBE1PBE | 1.340 | |||||||||||||||||
| HSEh1PBE | 1.340 | 1.340 | 1.343 | 1.334 | ||||||||||||||
| TPSSh | 1.346 | 1.348 | 1.342 | 1.338 | ||||||||||||||
| wB97X-D | 1.336 | 1.337 | 1.339 | 1.333 | 1.331 | 1.339 | 1.330 | 1.330 | ||||||||||
| B97D3 | 1.350 | 1.351 | 1.352 | 1.346 | 1.343 | 1.346 | 1.343 | 1.346 | 1.346 | |||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.351 | 1.350 | 1.360 | 1.346 | 1.346 | 1.349 | 1.347 | 1.348 | 1.343 | 1.342 | 1.356 | 1.343 | |||||
| MP2=FULL | 1.345 | 1.347 | ||||||||||||||||
| MP3 | 1.341 | 1.341 | ||||||||||||||||
| MP3=FULL | 1.341 | 1.343 | ||||||||||||||||
| B2PLYP | 1.344 | 1.337 | ||||||||||||||||
| B2PLYP=FULLultrafine | dnf | 1.348 | 1.337 | 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.355 | 1.349 | 1.343 | 1.332 | 1.338 | 1.338 | 1.320 | ||
| density functional | B1B95 | 1.372 | 1.367 | |||||||
| B3LYP | 1.375 | 1.369 | 1.362 | 1.352 | 1.358 | 1.358 | 1.336 | |||
| PBEPBE | 1.345 | |||||||||
| Moller Plesset perturbation | MP2 | 1.393 | 1.376 | 1.377 | 1.357 | 1.374 | 1.374 | 1.341 |