Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G2 | 0.750 |
---|---|---|
G3 | 0.789 | |
CBS-Q | 0.750 |
STO-3G | 3-21G | 6-31G | 6-311G** | TZVP | cc-pVDZ | cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|
hartree fock | HF | -5.871 | 0.471 | 1.681 | ||||
density functional | BLYP | 0.679 | ||||||
B1B95 | -5.919 | 1.826 | ||||||
B3LYP | -5.929 | 0.831 | ||||||
B3PW91 | -5.842 | 0.888 | ||||||
mPW1PW91 | -5.822 | 0.858 | ||||||
M06-2X | 1.787 | |||||||
PBE1PBE | -5.932 | |||||||
HSEh1PBE | -5.925 | 0.812 | 1.965 | |||||
B97D3 | 0.905 | |||||||
STO-3G | 3-21G | 6-31G | 6-311G** | TZVP | cc-pVDZ | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -6.848 | -0.037 | |||||
MP2=FULL | -6.858 | -0.040 | ||||||
MP4 | -0.046 | 1.003 | 0.727 | |||||
MP4=FULL | -0.049 | 1.000 | ||||||
Configuration interaction | CID | 0.050 | 1.439 | |||||
CISD | 1.445 | |||||||
STO-3G | 3-21G | 6-31G | 6-311G** | TZVP | cc-pVDZ | cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.411 | ||||||
Coupled Cluster | CCD | -0.014 | 1.364 | |||||
CCSD | 0.518 | -0.068 | 0.165 | |||||
STO-3G | 3-21G | 6-31G | 6-311G** | TZVP | cc-pVDZ | cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
density functional | B3LYP | 2.522 | ||||||||
Moller Plesset perturbation | MP2 | 2.422 | 2.413 | 2.161 | 2.067 |