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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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| composite | G2 | -0.030 |
|---|---|---|
| G3 | 0.033 | |
| G3B3 | 0.034 | |
| G3MP2 | 0.011 | |
| G4 | 0.024 | |
| CBS-Q | 0.072 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.251 | -0.428 | 0.285 | -0.423 | 0.128 | 0.131 | -0.549 | ||
| ROHF | -0.762 | |||||||||
| density functional | BLYP | -0.115 | ||||||||
| B1B95 | -0.200 | |||||||||
| B3LYP | 0.577 | -0.031 | 0.618 | 0.018 | 0.414 | 0.406 | 0.049 | |||
| B3LYPultrafine | 0.049 | |||||||||
| B3PW91 | 0.004 | |||||||||
| mPW1PW91 | -0.027 | |||||||||
| M06-2X | -0.063 | |||||||||
| PBEPBE | -0.104 | |||||||||
| PBEPBEultrafine | -0.104 | |||||||||
| PBE1PBE | -0.068 | |||||||||
| HSEh1PBE | -0.056 | |||||||||
| TPSSh | -0.082 | |||||||||
| wB97X-D | 0.468 | -0.141 | 0.522 | -0.086 | 0.349 | 0.343 | -0.059 | |||
| B97D3 | -0.054 | |||||||||
| Moller Plesset perturbation | MP2 | 0.467 | -0.381 | 0.467 | -0.368 | 0.241 | 0.241 | -0.356 | ||
| MP2=FULL | -0.364 | |||||||||
| ROMP2 | -0.460 | |||||||||
| MP3 | -0.288 | |||||||||
| MP3=FULL | -0.294 | |||||||||
| MP4 | -0.325 | |||||||||
| MP4=FULL | -0.332 | |||||||||
| B2PLYP | -0.202 | |||||||||
| B2PLYP=FULL | -0.203 | |||||||||
| B2PLYP=FULLultrafine | 3.702 | |||||||||
| Configuration interaction | CID | -0.374 | ||||||||
| CISD | -0.377 | |||||||||
| Quadratic configuration interaction | QCISD | -0.343 | ||||||||
| QCISD(T) | -0.379 | |||||||||
| QCISD(T)=FULL | -0.382 | |||||||||
| QCISD(TQ) | -0.397 | |||||||||
| QCISD(TQ)=FULL | -0.399 | |||||||||
| Coupled Cluster | CCD | -0.310 | ||||||||
| CCSD | -0.332 | |||||||||
| CCSD=FULL | -0.335 | |||||||||
| CCSD(T) | -0.358 | |||||||||
| CCSD(T)=FULL | -0.361 |