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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 | 1.337 |
G3 | 1.254 | |
G3B3 | 1.256 | |
G4 | 1.265 | |
CBS-Q | 1.389 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.732 | 0.732 | 0.499 | 0.563 | 0.698 | 0.499 | |||
ROHF | 0.765 | 0.569 | ||||||||
density functional | LSDA | 1.720 | ||||||||
BLYP | 0.888 | 0.607 | ||||||||
B1B95 | 0.978 | 0.770 | ||||||||
B3LYP | 1.077 | 1.077 | 0.842 | 0.921 | 1.065 | 0.819 | ||||
B3LYPultrafine | 1.065 | 0.819 | ||||||||
B3PW91 | 1.216 | 1.019 | ||||||||
mPW1PW91 | 1.203 | 1.014 | ||||||||
M06-2X | 1.083 | 0.832 | ||||||||
PBEPBE | 1.153 | 0.924 | ||||||||
PBEPBEultrafine | 1.153 | 0.924 | ||||||||
PBE1PBE | 1.182 | 0.988 | ||||||||
HSEh1PBE | 1.175 | 0.971 | ||||||||
TPSSh | 1.165 | 0.971 | ||||||||
wB97X-D | 1.002 | 1.002 | 0.808 | 0.860 | 0.941 | 0.781 | ||||
B97D3 | 1.040 | 0.814 | ||||||||
Moller Plesset perturbation | MP2 | 0.724 | 0.724 | 0.420 | 0.503 | 1.157 | 0.973 | |||
MP2=FULL | 1.155 | 0.967 | ||||||||
ROMP2 | 1.158 | 0.972 | ||||||||
MP3 | 1.156 | |||||||||
MP3=FULL | 1.150 | |||||||||
B2PLYP | 1.008 | 0.789 | ||||||||
B2PLYP=FULL | 1.007 | 0.787 | ||||||||
B2PLYP=FULLultrafine | 1.007 | 0.787 | ||||||||
Configuration interaction | CID | 1.071 | 0.874 | |||||||
CISD | 1.066 | 0.870 | ||||||||
Quadratic configuration interaction | QCISD | 1.106 | 0.917 | |||||||
QCISD(T) | 0.949 | |||||||||
QCISD(T)=FULL | 0.940 | |||||||||
Coupled Cluster | CCD | 1.110 | 0.922 | |||||||
CCSD | 1.107 | 0.918 | ||||||||
CCSD=FULL | 1.102 | 0.910 | ||||||||
CCSD(T) | 0.950 | |||||||||
CCSD(T)=FULL | 0.941 |