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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 | PM6 | |
---|---|---|
composite | G2 | 2.336 |
G3 | 2.351 | |
G3B3 | 2.353 | |
G3MP2 | 2.348 | |
G4 | 2.356 | |
CBS-Q | 2.367 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.140 | 1.157 | 0.849 | 1.289 | 0.951 | 1.022 | |||
density functional | LSDA | 2.714 | ||||||||
BLYP | 1.856 | 1.964 | ||||||||
B1B95 | 1.895 | 1.986 | ||||||||
B3LYP | 2.107 | 2.133 | 1.751 | 2.333 | 2.021 | 2.118 | ||||
B3LYPultrafine | 2.021 | 2.118 | ||||||||
B3PW91 | 2.028 | 2.115 | ||||||||
mPW1PW91 | 1.985 | 2.072 | ||||||||
M06-2X | 1.934 | 2.050 | ||||||||
PBEPBE | 1.961 | 2.062 | ||||||||
PBEPBEultrafine | 1.961 | 2.062 | ||||||||
PBE1PBE | 1.961 | 2.050 | ||||||||
HSEh1PBE | 1.978 | 2.067 | ||||||||
TPSSh | 1.984 | 2.067 | ||||||||
wB97X-D | 2.127 | 2.149 | 1.835 | 2.314 | 2.006 | 2.098 | ||||
B97D3 | 1.935 | 2.032 | ||||||||
Moller Plesset perturbation | MP2 | 1.422 | 1.444 | 1.018 | 1.603 | 1.923 | 2.011 | |||
MP2=FULL | 1.922 | 2.006 | ||||||||
MP3 | 1.864 | 1.947 | ||||||||
MP3=FULL | 1.859 | 1.937 | ||||||||
MP4 | 1.899 | 1.985 | ||||||||
MP4=FULL | 1.897 | 1.980 | ||||||||
B2PLYP | 1.926 | 2.019 | ||||||||
B2PLYP=FULL | 1.925 | 2.017 | ||||||||
B2PLYP=FULLultrafine | 1.925 | 2.017 | ||||||||
Configuration interaction | CID | 1.705 | 1.765 | |||||||
CISD | 1.698 | 1.758 | ||||||||
Quadratic configuration interaction | QCISD | 1.824 | 1.902 | |||||||
QCISD(T) | 1.876 | 1.958 | ||||||||
QCISD(T)=FULL | 1.872 | 1.951 | ||||||||
Coupled Cluster | CCD | 1.831 | 1.910 | |||||||
CCSD | 1.824 | 1.903 | ||||||||
CCSD=FULL | 1.819 | 1.894 | ||||||||
CCSD(T) | 1.876 | 1.959 | ||||||||
CCSD(T)=FULL | 1.872 | 1.952 |