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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 | 0.453 |
|---|---|---|
| G3 | 0.490 | |
| G3B3 | 0.495 | |
| G4 | 0.601 | |
| CBS-Q | 0.633 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.447 | 0.510 | 0.447 | 0.461 | 0.383 | 0.367 | 0.416 | ||
| density functional | BLYP | 0.287 | ||||||||
| B1B95 | 0.312 | |||||||||
| B3LYP | 0.405 | 0.445 | 0.468 | 0.465 | 0.351 | 0.416 | 0.420 | |||
| B3LYPultrafine | 0.420 | |||||||||
| B3PW91 | 0.521 | |||||||||
| mPW1PW91 | 0.515 | |||||||||
| M06-2X | 0.407 | |||||||||
| PBEPBE | 0.479 | |||||||||
| PBEPBEultrafine | 0.479 | |||||||||
| PBE1PBE | 0.498 | |||||||||
| HSEh1PBE | 0.493 | |||||||||
| TPSSh | 0.504 | |||||||||
| wB97X-D | 0.391 | 0.467 | 0.448 | 0.452 | 0.331 | 0.334 | 0.356 | |||
| B97D3 | 0.503 | |||||||||
| Moller Plesset perturbation | MP2 | 0.278 | 0.305 | 0.344 | 0.311 | 0.210 | 0.238 | 0.256 | ||
| MP2=FULL | 0.223 | |||||||||
| B2PLYP | 0.305 | |||||||||
| B2PLYP=FULL | 0.302 | |||||||||
| B2PLYP=FULLultrafine | 0.302 | |||||||||
| Configuration interaction | CID | 0.258 | ||||||||
| CISD | 0.389 | |||||||||
| Quadratic configuration interaction | QCISD | 0.399 | ||||||||
| QCISD(T) | 0.413 | |||||||||
| QCISD(T)=FULL | 0.403 | |||||||||
| Coupled Cluster | CCD | 0.258 | ||||||||
| CCSD | 0.394 | |||||||||
| CCSD=FULL | 0.386 | |||||||||
| CCSD(T) | 0.409 | |||||||||
| CCSD(T)=FULL | 0.398 |