![]() |
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 | G3MP2 | -0.761 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -1.314 | -1.786 | -1.225 | -1.689 | -1.337 | -1.336 | -1.658 | ||
density functional | BLYP | -0.950 | ||||||||
B1B95 | -1.073 | |||||||||
B3LYP | -0.809 | -1.141 | -0.653 | -0.949 | -0.878 | -0.885 | -0.841 | |||
B3LYPultrafine | -0.841 | |||||||||
B3PW91 | -0.857 | |||||||||
mPW1PW91 | -0.885 | |||||||||
M06-2X | -0.982 | |||||||||
PBEPBE | -0.875 | |||||||||
PBEPBEultrafine | -0.875 | |||||||||
PBE1PBE | -0.907 | |||||||||
HSEh1PBE | -0.898 | |||||||||
TPSSh | -0.928 | |||||||||
wB97X-D | -0.903 | -1.243 | -0.768 | -1.076 | -0.948 | -0.954 | -0.972 | |||
B97D3 | -0.940 | |||||||||
Moller Plesset perturbation | MP2 | -1.563 | -1.753 | -1.443 | -1.593 | -1.623 | -1.625 | -1.252 | ||
MP2=FULL | -1.260 | |||||||||
MP3 | -1.206 | |||||||||
MP3=FULL | -1.214 | |||||||||
B2PLYP | -1.054 | |||||||||
B2PLYP=FULL | -1.057 | |||||||||
Quadratic configuration interaction | QCISD | -1.221 | ||||||||
Coupled Cluster | CCD | -1.227 | ||||||||
CCSD | -1.218 | |||||||||
CCSD=FULL | -1.227 |