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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 2.243 Å
| Display Options |
|---|
| semi-empirical | PM3 | 2.113 |
|---|---|---|
| PM6 | 1.645 | |
| composite | G2 | 2.322 |
| G3 | 2.312 | |
| G3B3 | 2.250 | |
| G3MP2 | 2.312 | |
| G4 | 2.254 | |
| CBS-Q | 2.323 |
| 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.081 | 2.361 | 2.353 | 2.361 | 2.322 | 2.320 | 2.320 | 2.307 | 2.307 | 2.313 | 2.308 | 2.386 | ||
| ROHF | 2.361 | 2.353 | 2.361 | 2.322 | 2.320 | 2.322 | 2.307 | 2.307 | 2.308 | 2.386 | |||||
| density functional | LSDA | 2.094 | 2.300 | 2.287 | 2.294 | 2.254 | 2.254 | 2.254 | 2.200 | 2.216 | 2.238 | 2.195 | 2.303 | ||
| BLYP | 2.130 | 2.342 | 2.324 | 2.336 | 2.295 | 2.297 | 2.297 | 2.252 | 2.252 | 2.275 | 2.247 | 2.348 | |||
| B1B95 | 2.103 | 2.318 | 2.324 | 2.283 | 2.283 | 2.281 | 2.246 | 2.246 | 2.266 | 2.244 | 2.342 | ||||
| B3LYP | 2.110 | 2.327 | 2.313 | 2.322 | 2.285 | 2.283 | 2.283 | 2.244 | 2.244 | 2.264 | 2.240 | 2.337 | |||
| B3LYPultrafine | 2.327 | 2.285 | 2.282 | 2.282 | 2.243 | 2.263 | 2.240 | 2.336 | |||||||
| B3PW91 | 2.108 | 2.333 | 2.320 | 2.326 | 2.285 | 2.282 | 2.282 | 2.241 | 2.241 | 2.264 | 2.238 | 2.342 | |||
| mPW1PW91 | 2.103 | 2.327 | 2.316 | 2.321 | 2.280 | 2.278 | 2.278 | 2.239 | 2.238 | 2.261 | 2.236 | 2.338 | |||
| M06-2X | 2.086 | 2.308 | 2.307 | 2.311 | 2.276 | 2.274 | 2.274 | 2.247 | 2.248 | 2.266 | 2.244 | 2.327 | |||
| PBEPBE | 2.123 | 2.339 | 2.322 | 2.332 | 2.292 | 2.289 | 2.289 | 2.243 | 2.242 | 2.270 | 2.238 | 2.344 | |||
| PBEPBEultrafine | 2.338 | 2.292 | 2.289 | 2.289 | 2.242 | 2.269 | 2.238 | 2.344 | |||||||
| PBE1PBE | 2.102 | 2.315 | 2.321 | 2.281 | 2.281 | 2.279 | 2.240 | 2.240 | 2.262 | 2.237 | 2.337 | ||||
| HSEh1PBE | 2.102 | 2.325 | 2.313 | 2.320 | 2.281 | 2.278 | 2.278 | 2.240 | 2.239 | 2.260 | 2.236 | 2.336 | |||
| TPSSh | 2.110 | 2.330 | 2.319 | 2.322 | 2.283 | 2.282 | 2.280 | 2.237 | 2.236 | 2.263 | 2.234 | 2.338 | |||
| wB97X-D | 2.099 | 2.334 | 2.327 | 2.328 | 2.289 | 2.284 | 2.286 | 2.256 | 2.255 | 2.269 | 2.253 | 2.343 | 2.286 | ||
| B97D3 | 2.133 | 2.339 | 2.345 | 2.352 | 2.304 | 2.309 | 2.309 | 2.263 | 2.259 | 2.286 | 2.257 | 2.369 | 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 | ||
| Moller Plesset perturbation | MP2 | 2.104 | 2.382 | 2.367 | 2.378 | 2.316 | 2.296 | 2.296 | 2.262 | 2.243 | 2.282 | 2.238 | 2.377 | ||
| MP2=FULL | 2.163 | 2.382 | 2.364 | 2.378 | 2.318 | 2.296 | 2.296 | 2.262 | 2.241 | 2.282 | 2.236 | 2.363 | |||
| ROMP2 | 2.104 | 2.367 | 2.378 | 2.318 | 2.296 | 2.296 | 2.263 | 2.243 | 2.282 | 2.238 | 2.377 | ||||
| MP3 | 2.326 | 2.297 | 2.247 | 2.376 | |||||||||||
| MP3=FULL | 2.394 | 2.372 | 2.388 | 2.321 | 2.300 | 2.297 | 2.271 | 2.245 | 2.288 | 2.245 | 2.362 | ||||
| MP4 | 2.403 | 2.332 | 2.247 | 2.247 | 2.379 | ||||||||||
| MP4=FULL | 2.402 | 2.332 | 2.245 | 2.245 | |||||||||||
| B2PLYP | 2.105 | 2.343 | 2.329 | 2.338 | 2.293 | 2.285 | 2.284 | 2.250 | 2.244 | 2.268 | 2.240 | 2.349 | |||
| B2PLYP=FULL | 2.105 | 2.345 | 2.328 | 2.338 | 2.295 | 2.285 | 2.288 | 2.250 | 2.243 | 2.268 | 2.239 | 2.344 | |||
| B2PLYP=FULLultrafine | 2.106 | 2.342 | 2.327 | 2.338 | 2.293 | 2.285 | 2.285 | 2.250 | 2.243 | 2.268 | 2.238 | 2.343 | |||
| Configuration interaction | CID | 2.405 | 2.387 | 2.396 | 2.334 | 2.276 | 2.252 | ||||||||
| CISD | 2.419 | 2.396 | 2.409 | 2.342 | 2.277 | 2.253 | |||||||||
| 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 | ||
| Quadratic configuration interaction | QCISD | 2.419 | 2.396 | 2.410 | 2.347 | 2.316 | 2.316 | 2.292 | 2.260 | 2.306 | 2.259 | 2.388 | |||
| QCISD(T) | 2.347 | 2.291 | 2.255 | 2.388 | |||||||||||
| QCISD(T)=FULL | 2.347 | 2.316 | 2.253 | ||||||||||||
| QCISD(TQ) | 2.348 | 2.317 | 2.255 | ||||||||||||
| QCISD(TQ)=FULL | 2.348 | 2.317 | 2.254 | ||||||||||||
| Coupled Cluster | CCD | 2.405 | 2.387 | 2.396 | 2.336 | 2.306 | 2.307 | 2.282 | 2.252 | 2.298 | 2.254 | 2.380 | |||
| CCSD | 2.348 | 2.306 | 2.259 | 2.388 | |||||||||||
| CCSD=FULL | 2.348 | 2.306 | 2.257 | 2.374 | |||||||||||
| CCSD(T) | 2.347 | 2.316 | 2.316 | 2.291 | 2.257 | 2.306 | 2.255 | 2.388 | |||||||
| CCSD(T)=FULL | 2.347 | 2.253 | 2.374 | ||||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.346 | 2.459 | 2.353 | 2.346 | 2.319 | ||||
| ROHF | 2.322 | |||||||||
| density functional | LSDA | 2.225 | ||||||||
| BLYP | 2.272 | |||||||||
| B1B95 | 2.355 | 2.267 | ||||||||
| B3LYP | 2.356 | 2.445 | 2.320 | 2.309 | 2.262 | |||||
| B3LYPultrafine | 2.264 | |||||||||
| B3PW91 | 2.264 | |||||||||
| mPW1PW91 | 2.262 | |||||||||
| M06-2X | 2.267 | |||||||||
| PBEPBE | 2.265 | |||||||||
| PBEPBEultrafine | 2.265 | |||||||||
| PBE1PBE | 2.262 | |||||||||
| HSEh1PBE | 2.261 | |||||||||
| TPSSh | 2.261 | |||||||||
| wB97X-D | 2.358 | 2.456 | 2.324 | 2.317 | 2.275 | |||||
| B97D3 | 2.288 | |||||||||
| Moller Plesset perturbation | MP2 | 2.365 | 2.459 | 2.374 | 2.363 | 2.317 | ||||
| MP2=FULL | 2.255 | |||||||||
| ROMP2 | 2.317 | |||||||||
| MP3 | 2.319 | |||||||||
| MP3=FULL | 2.261 | |||||||||
| MP4 | 2.322 | |||||||||
| MP4=FULL | 2.262 | |||||||||
| B2PLYP | 2.281 | |||||||||
| B2PLYP=FULL | 2.260 | |||||||||
| B2PLYP=FULLultrafine | 2.260 | |||||||||
| Configuration interaction | CID | 2.322 | ||||||||
| CISD | 2.326 | |||||||||
| Quadratic configuration interaction | QCISD | 2.326 | ||||||||
| QCISD(T) | 2.326 | |||||||||
| QCISD(T)=FULL | 2.269 | |||||||||
| QCISD(TQ) | dnf | |||||||||
| QCISD(TQ)=FULL | 2.269 | |||||||||
| Coupled Cluster | CCD | 2.322 | ||||||||
| CCSD | 2.326 | |||||||||
| CCSD=FULL | 2.272 | |||||||||
| CCSD(T) | 2.326 | |||||||||
| CCSD(T)=FULL | 2.269 |