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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 | |
---|---|---|
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 |