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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 | -0.614 |
G3 | -0.517 | |
G3B3 | -0.523 | |
G3MP2 | -0.478 | |
CBS-Q | -0.531 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.210 | -0.792 | -0.116 | -0.670 | -0.602 | -0.595 | -0.975 | ||
density functional | BLYP | -0.770 | ||||||||
B1B95 | -0.948 | |||||||||
B3LYP | -0.349 | -0.777 | -0.077 | -0.486 | -0.677 | -0.679 | -0.690 | |||
B3LYPultrafine | -0.690 | |||||||||
B3PW91 | -0.763 | |||||||||
mPW1PW91 | -0.799 | |||||||||
M06-2X | -0.850 | |||||||||
PBEPBE | -0.803 | |||||||||
PBEPBEultrafine | -0.803 | |||||||||
PBE1PBE | -0.833 | |||||||||
HSEh1PBE | -0.816 | |||||||||
TPSSh | -0.689 | |||||||||
wB97X-D | -0.446 | -0.916 | -0.202 | -0.642 | -0.738 | -0.740 | -0.871 | |||
B97D3 | -0.837 | |||||||||
Moller Plesset perturbation | MP2 | -0.450 | -0.904 | -0.307 | -0.752 | -0.939 | -0.881 | -1.055 | ||
MP2=FULL | -1.071 | |||||||||
B2PLYP | -0.894 | |||||||||
B2PLYP=FULL | -0.898 | |||||||||
B2PLYP=FULLultrafine | -0.898 | |||||||||
Configuration interaction | CID | -1.143 | ||||||||
CISD | -1.139 | |||||||||
Quadratic configuration interaction | QCISD | -1.115 | ||||||||
QCISD(T) | -1.107 | |||||||||
QCISD(T)=FULL | -1.122 | |||||||||
Coupled Cluster | CCD | -1.131 | ||||||||
CCSD | -1.114 | |||||||||
CCSD=FULL | -1.128 | |||||||||
CCSD(T) | -1.107 | |||||||||
CCSD(T)=FULL | -1.121 |