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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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| semi-empirical | AM1 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G2 | -0.186 |
| G3 | -0.109 | |
| G3B3 | -0.096 | |
| G3MP2 | -0.097 | |
| G4 | -0.116 | |
| CBS-Q | -0.133 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.213 | 0.233 | -0.086 | 0.311 | -0.451 | -0.382 | |||
| ROHF | -0.454 | -0.384 | ||||||||
| density functional | LSDA | 0.036 | ||||||||
| BLYP | -0.341 | -0.270 | ||||||||
| B1B95 | -0.481 | -0.426 | ||||||||
| B3LYP | 0.037 | 0.262 | -0.194 | 0.228 | -0.233 | -0.172 | ||||
| B3LYPultrafine | -0.233 | -0.172 | ||||||||
| B3PW91 | -0.291 | -0.244 | ||||||||
| mPW1PW91 | -0.324 | -0.274 | ||||||||
| M06-2X | -0.344 | -0.297 | ||||||||
| PBEPBE | -0.357 | -0.293 | ||||||||
| PBEPBEultrafine | -0.357 | -0.293 | ||||||||
| PBE1PBE | -0.360 | -0.306 | ||||||||
| HSEh1PBE | -0.339 | -0.285 | ||||||||
| TPSSh | -0.240 | -0.189 | ||||||||
| wB97X-D | -0.042 | 0.156 | -0.232 | 0.116 | -0.417 | -0.364 | ||||
| B97D3 | -0.358 | -0.312 | ||||||||
| Moller Plesset perturbation | MP2 | -0.035 | -0.018 | -0.472 | 0.076 | -0.608 | -0.514 | |||
| MP2=FULL | -0.639 | -0.543 | ||||||||
| ROMP2 | -0.621 | |||||||||
| MP3 | -0.665 | -0.583 | ||||||||
| MP3=FULL | -0.693 | -0.610 | ||||||||
| MP4 | -0.671 | -0.588 | ||||||||
| MP4=FULL | -0.699 | -0.612 | ||||||||
| B2PLYP | -0.435 | -0.364 | ||||||||
| B2PLYP=FULL | -0.443 | -0.372 | ||||||||
| B2PLYP=FULLultrafine | -0.443 | -0.372 | ||||||||
| Configuration interaction | CID | -0.677 | -0.602 | |||||||
| CISD | -0.676 | -0.602 | ||||||||
| Quadratic configuration interaction | QCISD | -0.654 | -0.579 | |||||||
| QCISD(T) | -0.649 | -0.570 | ||||||||
| QCISD(T)=FULL | -0.677 | -0.594 | ||||||||
| Coupled Cluster | CCD | -0.669 | -0.592 | |||||||
| CCSD | -0.653 | -0.578 | ||||||||
| CCSD=FULL | -0.680 | -0.602 | ||||||||
| CCSD(T) | -0.649 | -0.570 | ||||||||
| CCSD(T)=FULL | -0.676 | -0.594 |