Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|
hartree fock | HF | -1.119 | -0.939 | -0.870 |
density functional | BLYP | -0.692 | -0.578 | |
B1B95 | -0.822 | -0.622 | ||
B3LYP | -0.674 | -0.553 | -0.499 | |
B3LYPultrafine | -0.675 | -0.550 | ||
B3PW91 | -0.659 | -0.532 | ||
mPW1PW91 | -0.692 | -0.557 | ||
M06-2X | -0.843 | |||
PBEPBE | -0.596 | -0.478 | ||
PBEPBEultrafine | -0.595 | -0.479 | ||
PBE1PBE | -0.697 | -0.563 | ||
HSEh1PBE | -0.660 | -0.525 | ||
TPSSh | -0.723 | |||
wB97X-D | -1.157 | -0.788 | ||
B97D3 | -0.673 | -0.483 | -0.374 | |
aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
Moller Plesset perturbation | MP2 | -1.022 | -0.863 | |
MP2=FULL | -1.023 | |||
MP4 | -1.008 | -0.851 | ||
MP4=FULL | -1.009 | -0.853 | ||
B2PLYP=FULLultrafine | -0.737 | |||
aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
Quadratic configuration interaction | QCISD | -1.024 | ||
QCISD(T) | -1.011 | -0.852 | ||
Coupled Cluster | CCD | -1.039 | -0.875 | |
CCSD | -1.028 | |||
CCSD=FULL | -1.028 | |||
CCSD(T) | -1.013 | -0.796 | ||
CCSD(T)=FULL | -1.013 | -0.794 | ||
aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |