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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 | PM3 | |
---|---|---|
PM6 | ||
composite | G2 | 0.722 |
G3 | 0.760 | |
G3B3 | 0.773 | |
G4 | 0.780 | |
CBS-Q | 0.738 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.710 | -0.710 | -1.084 | -0.960 | -0.731 | ||||
ROHF | -0.824 | |||||||||
density functional | BLYP | 0.283 | ||||||||
B1B95 | 0.219 | |||||||||
B3LYP | 0.562 | 0.562 | 0.171 | 0.293 | 0.428 | |||||
B3LYPultrafine | 0.428 | |||||||||
B3PW91 | 0.389 | |||||||||
mPW1PW91 | 0.338 | |||||||||
M06-2X | 0.344 | |||||||||
PBEPBE | 0.307 | |||||||||
PBEPBEultrafine | 0.307 | |||||||||
PBE1PBE | 0.305 | |||||||||
HSEh1PBE | 0.345 | |||||||||
TPSSh | 0.335 | |||||||||
wB97X-D | 0.561 | 0.561 | 0.200 | 0.343 | 0.480 | |||||
B97D3 | 0.328 | |||||||||
Moller Plesset perturbation | MP2 | -0.491 | -0.491 | -0.949 | -0.807 | -0.075 | ||||
MP2=FULL | -0.080 | |||||||||
ROMP2 | -0.038 | |||||||||
MP3 | -0.020 | |||||||||
MP3=FULL | -0.029 | |||||||||
MP4=FULL | 0.033 | |||||||||
B2PLYP | 0.222 | |||||||||
B2PLYP=FULL | 0.220 | |||||||||
B2PLYP=FULLultrafine | 0.220 | |||||||||
Configuration interaction | CID | -0.117 | ||||||||
CISD | -0.100 | |||||||||
Quadratic configuration interaction | QCISD | 0.019 | ||||||||
QCISD(T) | 0.048 | |||||||||
QCISD(T)=FULL | 0.042 | |||||||||
QCISD(TQ) | 0.046 | |||||||||
QCISD(TQ)=FULL | 0.040 | |||||||||
Coupled Cluster | CCD | -0.008 | ||||||||
CCSD | 0.017 | |||||||||
CCSD=FULL | 0.009 | |||||||||
CCSD(T) | 0.047 | |||||||||
CCSD(T)=FULL | 0.042 |