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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 |
composite | G2 | 0.434 |
---|---|---|
G3 | 0.406 | |
G3B3 | 0.404 | |
G4 | 0.427 | |
CBS-Q | 0.386 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.677 | -1.024 | -0.630 | -0.949 | -0.832 | -0.829 | -0.962 | ||
ROHF | -0.811 | |||||||||
density functional | BLYP | 0.047 | ||||||||
B1B95 | -0.050 | |||||||||
B3LYP | 0.112 | -0.128 | 0.269 | 0.077 | -0.065 | -0.071 | 0.144 | |||
B3LYPultrafine | 0.144 | |||||||||
B3PW91 | 0.071 | |||||||||
mPW1PW91 | 0.010 | |||||||||
M06-2X | 0.134 | |||||||||
PBEPBE | 0.053 | |||||||||
PBEPBEultrafine | 0.053 | |||||||||
PBE1PBE | -0.017 | |||||||||
HSEh1PBE | -0.008 | |||||||||
TPSSh | -0.005 | |||||||||
wB97X-D | 0.070 | -0.150 | 0.204 | 0.028 | -0.075 | -0.079 | 0.087 | |||
B97D3 | 0.128 | |||||||||
Moller Plesset perturbation | MP2 | -0.259 | -0.568 | -0.149 | -0.409 | -0.436 | -0.431 | -0.101 | ||
MP2=FULL | -0.112 | |||||||||
ROMP2 | -0.147 | |||||||||
B2PLYP | -0.024 | |||||||||
B2PLYP=FULL | -0.027 | |||||||||
B2PLYP=FULLultrafine | -0.027 | |||||||||
Configuration interaction | CID | -0.241 | ||||||||
CISD | -0.263 | |||||||||
Quadratic configuration interaction | QCISD | -0.064 | ||||||||
QCISD(T) | -0.015 | |||||||||
QCISD(T)=FULL | -0.027 | |||||||||
Coupled Cluster | CCD | -0.025 | ||||||||
CCSD | -0.053 | |||||||||
CCSD=FULL | -0.067 | |||||||||
CCSD(T) | -0.009 | |||||||||
CCSD(T)=FULL | -0.022 |