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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity |
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 |