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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 1.329 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.338 |
|---|---|---|
| PM3 | 1.324 | |
| PM6 | 1.314 | |
| composite | G2 | 1.293 |
| G3 | 1.293 | |
| G3B3 | 1.317 | |
| G4 | 1.308 | |
| CBS-Q | 1.289 |
| 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 | 1.349 | 1.324 | 1.324 | 1.332 | 1.293 | 1.293 | 1.293 | 1.287 | 1.287 | 1.284 | 1.282 | 1.286 | 1.291 | 1.285 | 1.294 | 1.284 | |
| density functional | LSDA | 1.361 | 1.334 | 1.334 | 1.343 | 1.306 | 1.306 | 1.308 | 1.303 | 1.303 | 1.297 | 1.299 | 1.302 | 1.306 | 1.301 | 1.309 | 1.301 | |
| BLYP | 1.390 | 1.361 | 1.361 | 1.371 | 1.334 | 1.334 | 1.337 | 1.331 | 1.331 | 1.323 | 1.327 | 1.331 | 1.334 | 1.329 | 1.337 | 1.330 | ||
| B1B95 | 1.364 | 1.338 | 1.338 | 1.346 | 1.308 | 1.308 | 1.309 | 1.304 | 1.304 | 1.299 | 1.300 | 1.303 | 1.307 | 1.302 | 1.310 | 1.302 | ||
| B3LYP | 1.373 | 1.345 | 1.345 | 1.355 | 1.317 | 1.317 | 1.319 | 1.314 | 1.314 | 1.308 | 1.309 | 1.313 | 1.317 | 1.312 | 1.320 | 1.312 | ||
| B3LYPultrafine | 1.345 | 1.317 | 1.317 | 1.319 | 1.314 | 1.308 | 1.309 | 1.313 | 1.317 | 1.312 | 1.320 | 1.312 | ||||||
| B3PW91 | 1.369 | 1.343 | 1.343 | 1.351 | 1.313 | 1.313 | 1.314 | 1.309 | 1.309 | 1.304 | 1.305 | 1.308 | 1.312 | 1.307 | 1.315 | 1.307 | ||
| mPW1PW91 | 1.365 | 1.339 | 1.339 | 1.347 | 1.310 | 1.310 | 1.311 | 1.305 | 1.305 | 1.301 | 1.301 | 1.305 | 1.308 | 1.304 | 1.311 | 1.304 | ||
| M06-2X | dnf | 1.340 | 1.340 | 1.346 | 1.310 | 1.310 | 1.310 | 1.305 | 1.305 | dnf | 1.302 | 1.305 | 1.308 | 1.305 | 1.311 | 1.304 | ||
| PBEPBE | 1.380 | 1.355 | 1.355 | 1.364 | 1.326 | 1.326 | 1.328 | 1.323 | 1.323 | 1.317 | 1.319 | 1.323 | 1.326 | 1.321 | 1.329 | 1.321 | ||
| PBEPBEultrafine | 1.355 | 1.326 | 1.326 | 1.328 | 1.323 | 1.317 | 1.319 | 1.323 | 1.326 | 1.321 | 1.329 | 1.322 | ||||||
| PBE1PBE | 1.364 | 1.339 | 1.339 | 1.347 | 1.309 | 1.309 | 1.310 | 1.305 | 1.305 | 1.301 | 1.301 | 1.305 | 1.308 | 1.304 | 1.311 | 1.304 | ||
| HSEh1PBE | 1.365 | 1.339 | 1.339 | 1.348 | 1.310 | 1.310 | 1.311 | 1.306 | 1.306 | 1.301 | 1.302 | 1.305 | 1.309 | 1.304 | 1.312 | 1.304 | ||
| TPSSh | 1.375 | 1.350 | 1.350 | 1.358 | 1.320 | 1.320 | 1.321 | 1.315 | 1.315 | 1.311 | 1.311 | 1.315 | 1.319 | 1.314 | 1.322 | 1.314 | ||
| wB97X-D | 1.368 | 1.340 | 1.340 | 1.348 | 1.310 | 1.310 | 1.311 | 1.306 | 1.306 | 1.301 | 1.302 | 1.305 | 1.309 | 1.304 | 1.312 | 1.304 | ||
| B97D3 | 1.382 | 1.355 | 1.355 | 1.363 | 1.325 | 1.325 | 1.327 | 1.321 | 1.321 | 1.316 | 1.317 | 1.321 | 1.324 | 1.320 | 1.328 | 1.320 | 1.320 | |
| 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 | 1.368 | 1.354 | 1.354 | 1.372 | 1.322 | 1.322 | 1.324 | 1.310 | 1.310 | 1.304 | 1.305 | 1.311 | 1.316 | 1.308 | 1.325 | 1.309 | |
| MP2=FULL | 1.368 | 1.354 | 1.354 | 1.372 | 1.320 | 1.320 | 1.323 | 1.309 | 1.309 | 1.300 | 1.303 | 1.310 | 1.315 | 1.305 | 1.324 | 1.305 | ||
| MP3 | 1.317 | 1.319 | 1.299 | 1.305 | 1.311 | 1.302 | ||||||||||||
| MP3=FULL | 1.350 | 1.350 | 1.366 | 1.316 | 1.316 | 1.317 | 1.304 | 1.304 | 1.296 | 1.297 | 1.304 | 1.311 | 1.299 | 1.318 | dnf | |||
| MP4 | 1.360 | 1.326 | 1.316 | dnf | 1.317 | 1.321 | dnf | 1.331 | dnf | |||||||||
| MP4=FULL | 1.360 | 1.325 | 1.315 | dnf | 1.321 | dnf | 1.330 | dnf | ||||||||||
| B2PLYP | 1.369 | 1.347 | 1.347 | 1.360 | 1.318 | 1.318 | 1.320 | 1.312 | 1.312 | 1.306 | 1.307 | 1.312 | 1.315 | 1.310 | 1.320 | 1.310 | ||
| B2PLYP=FULL | 1.369 | 1.347 | 1.347 | 1.359 | 1.317 | 1.317 | 1.319 | 1.311 | 1.311 | 1.305 | 1.307 | 1.311 | 1.315 | 1.309 | 1.320 | 1.309 | ||
| B2PLYP=FULLultrafine | 1.369 | 1.347 | 1.347 | 1.359 | 1.317 | 1.317 | 1.319 | 1.311 | 1.311 | 1.305 | 1.307 | 1.311 | 1.315 | 1.309 | 1.320 | 1.309 | ||
| Configuration interaction | CID | 1.338 | 1.338 | 1.350 | 1.303 | 1.292 | 1.284 | 1.298 | 1.287 | |||||||||
| CISD | 1.338 | 1.338 | 1.350 | 1.303 | 1.292 | 1.284 | 1.298 | 1.287 | ||||||||||
| 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 | 1.356 | 1.356 | 1.373 | 1.322 | 1.322 | 1.324 | 1.310 | 1.310 | 1.304 | 1.304 | 1.311 | 1.316 | 1.306 | 1.325 | dnf | ||
| QCISD(T) | 1.324 | 1.314 | dnf | 1.314 | 1.319 | dnf | 1.329 | dnf | ||||||||||
| QCISD(T)=FULL | 1.323 | 1.325 | dnf | 1.319 | dnf | 1.327 | dnf | |||||||||||
| Coupled Cluster | CCD | 1.353 | 1.353 | 1.369 | 1.319 | 1.319 | 1.321 | 1.308 | 1.308 | 1.301 | dnf | 1.308 | 1.314 | 1.304 | dnf | dnf | ||
| CCSD | 1.320 | 1.320 | 1.322 | 1.309 | 1.309 | 1.302 | 1.302 | 1.309 | 1.315 | 1.305 | 1.323 | dnf | ||||||
| CCSD=FULL | 1.319 | 1.298 | 1.300 | 1.308 | 1.314 | 1.302 | 1.322 | dnf | ||||||||||
| CCSD(T) | 1.324 | 1.324 | 1.326 | 1.313 | 1.313 | 1.306 | dnf | 1.314 | 1.319 | dnf | dnf | |||||||
| CCSD(T)=FULL | 1.322 | dnf | 1.313 | 1.318 | dnf | 1.327 | dnf | |||||||||||
| 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 | 1.338 | 1.298 | 1.336 | 1.298 | 1.333 | 1.333 | 1.285 | ||
| density functional | LSDA | 1.301 | ||||||||
| BLYP | 1.329 | |||||||||
| B1B95 | 1.302 | |||||||||
| B3LYP | 1.367 | 1.326 | 1.366 | 1.326 | 1.359 | 1.359 | 1.312 | |||
| B3LYPultrafine | 1.312 | |||||||||
| B3PW91 | 1.307 | |||||||||
| mPW1PW91 | 1.304 | |||||||||
| M06-2X | 1.304 | |||||||||
| PBEPBE | 1.321 | |||||||||
| PBEPBEultrafine | 1.321 | |||||||||
| PBE1PBE | 1.303 | |||||||||
| HSEh1PBE | 1.304 | |||||||||
| TPSSh | 1.314 | |||||||||
| wB97X-D | 1.359 | 1.317 | 1.357 | 1.317 | 1.351 | 1.351 | 1.304 | |||
| B97D3 | 1.320 | |||||||||
| Moller Plesset perturbation | MP2 | 1.385 | 1.327 | 1.382 | 1.326 | 1.379 | 1.379 | 1.308 | ||
| MP2=FULL | 1.307 | |||||||||
| MP3 | 1.302 | |||||||||
| MP3=FULL | 1.300 | |||||||||
| MP4 | dnf | |||||||||
| MP4=FULL | dnf | |||||||||
| B2PLYP | 1.310 | |||||||||
| B2PLYP=FULL | 1.309 | |||||||||
| B2PLYP=FULLultrafine | 1.309 | |||||||||
| Configuration interaction | CID | 1.287 | ||||||||
| CISD | 1.288 | |||||||||
| Quadratic configuration interaction | QCISD | 1.306 | ||||||||
| QCISD(T) | dnf | |||||||||
| QCISD(T)=FULL | dnf | |||||||||
| Coupled Cluster | CCD | 1.304 | ||||||||
| CCSD | 1.305 | |||||||||
| CCSD=FULL | 1.304 | |||||||||
| CCSD(T) | dnf | |||||||||
| CCSD(T)=FULL | dnf |