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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 |
semi-empirical | AM1 | |
---|---|---|
composite | G2 | -1.911 |
G3 | -1.822 | |
G3B3 | -1.885 | |
G4 | -1.828 | |
CBS-Q | -1.922 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -2.556 | -3.007 | -2.391 | -2.799 | -2.726 | -2.724 | -2.945 | ||
density functional | BLYP | -2.068 | ||||||||
B1B95 | -2.383 | |||||||||
B3LYP | -2.275 | -2.647 | -1.769 | -2.096 | -2.392 | -2.394 | -2.069 | |||
B3LYPultrafine | -2.069 | |||||||||
B3PW91 | -2.150 | |||||||||
mPW1PW91 | -2.203 | |||||||||
M06-2X | -2.354 | |||||||||
PBEPBE | -2.102 | |||||||||
PBEPBEultrafine | -2.102 | |||||||||
PBE1PBE | -2.235 | |||||||||
HSEh1PBE | -2.209 | |||||||||
TPSSh | -2.109 | |||||||||
wB97X-D | -2.455 | -2.841 | -1.984 | -2.330 | -2.578 | -2.579 | -2.335 | |||
B97D3 | -2.260 | |||||||||
Moller Plesset perturbation | MP2 | -2.482 | -2.851 | -2.181 | -2.464 | -2.667 | -2.664 | -2.512 | ||
MP2=FULL | -2.516 | |||||||||
B2PLYP | -2.299 | |||||||||
B2PLYP=FULL | -2.300 | |||||||||
B2PLYP=FULLultrafine | -2.300 | |||||||||
Configuration interaction | CID | -2.648 | ||||||||
CISD | -2.632 | |||||||||
Quadratic configuration interaction | QCISD | -2.561 | ||||||||
QCISD(T) | -2.529 | |||||||||
QCISD(T)=FULL | -2.533 | |||||||||
Coupled Cluster | CCD | -2.592 | ||||||||
CCSD | -2.571 | |||||||||
CCSD=FULL | -2.575 | |||||||||
CCSD(T) | -2.533 | |||||||||
CCSD(T)=FULL | -2.537 |