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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 1.370 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.414 |
|---|---|---|
| PM3 | 1.396 | |
| PM6 | 1.401 | |
| composite | G2 | 1.354 |
| G3 | 1.354 | |
| G3B3 | 1.371 | |
| G4 | 1.367 | |
| CBS-Q | 1.352 |
| 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 | 1.376 | 1.390 | 1.390 | 1.384 | 1.355 | 1.354 | 1.355 | 1.352 | 1.352 | 1.351 | 1.353 | 1.354 | 1.352 | 1.358 | 1.352 | 1.352 | |
| density functional | LSDA | 1.394 | 1.360 | 1.360 | 1.362 | 1.358 | 1.358 | 1.356 | 1.359 | 1.360 | 1.358 | 1.362 | 1.358 | |||||
| BLYP | 1.424 | 1.415 | 1.415 | 1.411 | 1.384 | 1.384 | 1.386 | 1.383 | 1.383 | 1.380 | 1.384 | 1.384 | 1.382 | |||||
| B1B95 | 1.397 | 1.396 | 1.396 | 1.390 | 1.360 | 1.360 | 1.361 | 1.358 | 1.359 | 1.357 | 1.360 | 1.359 | 1.358 | 1.362 | 1.359 | |||
| B3LYP | 1.409 | 1.403 | 1.403 | 1.399 | 1.371 | 1.371 | 1.372 | 1.369 | 1.370 | 1.367 | 1.370 | 1.371 | 1.369 | 1.373 | 1.369 | |||
| B3LYPultrafine | 1.403 | 1.371 | 1.371 | 1.373 | 1.369 | 1.370 | 1.371 | 1.369 | 1.373 | 1.369 | ||||||||
| B3PW91 | 1.403 | 1.400 | 1.400 | 1.395 | 1.365 | 1.366 | 1.367 | 1.364 | 1.364 | 1.363 | 1.365 | 1.365 | 1.364 | |||||
| mPW1PW91 | 1.400 | 1.398 | 1.398 | 1.392 | 1.362 | 1.363 | 1.364 | 1.361 | 1.361 | 1.360 | 1.362 | 1.362 | 1.361 | 1.365 | 1.361 | |||
| M06-2X | 1.394 | 1.399 | 1.401 | 1.391 | 1.362 | 1.362 | 1.363 | 1.361 | 1.361 | 1.359 | 1.358 | 1.362 | 1.361 | 1.361 | 1.364 | 1.361 | ||
| PBEPBE | 1.415 | 1.410 | 1.410 | 1.405 | 1.376 | 1.376 | 1.378 | 1.374 | 1.375 | 1.373 | 1.363 | 1.376 | 1.376 | 1.374 | 1.378 | 1.375 | ||
| PBEPBEultrafine | 1.410 | 1.376 | 1.376 | 1.378 | 1.374 | 1.376 | 1.376 | 1.374 | 1.378 | 1.375 | ||||||||
| PBE1PBE | 1.398 | 1.398 | 1.398 | 1.392 | 1.362 | 1.362 | 1.364 | 1.360 | 1.361 | 1.359 | 1.362 | 1.362 | 1.360 | 1.365 | 1.361 | |||
| HSEh1PBE | 1.399 | 1.398 | 1.398 | 1.392 | 1.363 | 1.363 | 1.364 | 1.361 | 1.362 | 1.360 | 1.362 | 1.362 | 1.361 | 1.365 | 1.361 | |||
| TPSSh | 1.408 | 1.408 | 1.401 | 1.372 | 1.372 | 1.373 | 1.370 | 1.371 | 1.372 | 1.370 | 1.374 | 1.370 | ||||||
| wB97X-D | 1.396 | 1.363 | 1.364 | 1.361 | 1.362 | 1.364 | 1.360 | 1.361 | ||||||||||
| B97D3 | 1.412 | 1.378 | 1.380 | 1.377 | 1.376 | 1.380 | 1.376 | 1.378 | 1.378 | |||||||||
| 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 | 1.405 | 1.414 | 1.414 | 1.413 | 1.361 | 1.370 | 1.373 | 1.356 | 1.365 | 1.363 | 1.367 | 1.369 | 1.365 | 1.377 | 1.356 | ||
| MP2=FULL | 1.404 | 1.414 | 1.414 | 1.413 | 1.370 | 1.369 | 1.372 | 1.364 | 1.364 | 1.360 | 1.366 | 1.368 | 1.361 | 1.376 | 1.362 | |||
| MP3 | 1.369 | 1.370 | 1.364 | 1.367 | 1.362 | |||||||||||||
| MP3=FULL | 1.367 | 1.369 | 1.363 | 1.367 | 1.358 | |||||||||||||
| MP4 | 1.434 | 1.381 | 1.375 | 1.378 | 1.379 | 1.374 | 1.388 | 1.376 | ||||||||||
| MP4=FULL | 1.433 | dnf | 1.373 | 1.377 | 1.370 | 1.386 | 1.370 | |||||||||||
| B2PLYP | 1.407 | 1.408 | 1.408 | 1.404 | 1.371 | 1.371 | 1.374 | 1.369 | 1.369 | 1.367 | 1.370 | 1.371 | 1.369 | 1.376 | 1.370 | |||
| B2PLYP=FULL | 1.407 | 1.408 | 1.408 | 1.404 | 1.371 | 1.371 | 1.373 | 1.369 | 1.369 | 1.366 | 1.370 | 1.371 | 1.368 | 1.375 | 1.368 | |||
| B2PLYP=FULLultrafine | 1.372 | 1.371 | 1.368 | 1.368 | ||||||||||||||
| Configuration interaction | CID | 1.402 | 1.402 | 1.400 | 1.361 | 1.356 | ||||||||||||
| CISD | 1.404 | 1.404 | 1.401 | 1.362 | 1.357 | |||||||||||||
| 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 | 1.415 | 1.415 | 1.414 | 1.375 | 1.374 | 1.376 | 1.370 | 1.369 | 1.367 | 1.371 | 1.374 | 1.368 | 1.381 | 1.369 | |||
| QCISD(T) | 1.380 | 1.377 | 1.378 | 1.373 | ||||||||||||||
| QCISD(T)=FULL | 1.379 | 1.381 | 1.377 | 1.369 | 1.386 | dnf | ||||||||||||
| Coupled Cluster | CCD | 1.410 | 1.410 | 1.409 | 1.370 | 1.369 | 1.371 | 1.364 | 1.364 | 1.362 | 1.365 | 1.368 | 1.363 | 1.376 | 1.364 | |||
| CCSD | 1.373 | 1.369 | 1.372 | 1.366 | ||||||||||||||
| CCSD=FULL | 1.372 | 1.368 | 1.371 | 1.362 | 1.378 | dnf | ||||||||||||
| CCSD(T) | 1.379 | 1.376 | 1.378 | 1.373 | ||||||||||||||
| CCSD(T)=FULL | 1.378 | 1.375 | 1.377 | 1.368 | ||||||||||||||
| 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 | 1.391 | 1.362 | 1.390 | 1.362 | 1.388 | 1.388 | 1.352 | ||
| density functional | B3LYP | 1.414 | 1.382 | 1.414 | 1.383 | 1.402 | 1.402 | 1.369 | ||
| PBEPBE | 1.374 | |||||||||
| Moller Plesset perturbation | MP2 | 1.424 | 1.381 | 1.421 | 1.379 | 1.420 | 1.420 | 1.365 |