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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 | 1.192 |
---|---|---|
G3 | 1.195 | |
G4 | 1.206 | |
CBS-Q | 1.100 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -7.489 | -0.082 | -0.213 | 0.018 | -0.121 | -0.135 | 0.025 | -0.002 | -0.013 | -0.161 | -0.072 | -0.133 | -0.078 | -0.004 | 0.067 | 0.056 | 0.048 | 0.056 | |
density functional | LSDA | -5.111 | 1.334 | 1.312 | 1.434 | 1.401 | 1.393 | 1.581 | 1.561 | 1.558 | 1.414 | 1.420 | 1.511 | 1.654 | ||||||
BLYP | 0.678 | 0.628 | 0.783 | 0.722 | 0.710 | 0.942 | 0.902 | 0.896 | 0.725 | 0.725 | 0.826 | |||||||||
B1B95 | -5.522 | 0.681 | 0.803 | 0.752 | 0.744 | 0.909 | 0.834 | 0.873 | 0.751 | 0.765 | 0.825 | 0.971 | ||||||||
B3LYP | -5.447 | 0.828 | 0.771 | 0.926 | 0.859 | 0.846 | 1.043 | 1.017 | 1.010 | 0.858 | 0.929 | 0.864 | 0.953 | 1.114 | 1.105 | 1.097 | ||||
B3LYPultrafine | 0.860 | 1.106 | ||||||||||||||||||
B3PW91 | 0.830 | 0.775 | 0.913 | 0.849 | 0.840 | 0.987 | 0.972 | 0.967 | 0.839 | 0.854 | 0.921 | |||||||||
mPW1PW91 | -5.954 | 0.811 | 0.734 | 0.875 | 0.828 | 0.819 | 0.968 | 0.949 | 0.924 | 0.795 | 0.827 | 0.893 | ||||||||
M06-2X | 0.640 | 0.778 | ||||||||||||||||||
PBEPBE | 0.786 | 0.823 | 0.814 | 1.003 | 0.970 | 0.964 | 0.819 | 0.824 | 0.906 | |||||||||||
PBE1PBE | 0.801 | |||||||||||||||||||
HSEh1PBE | 0.777 | 0.798 | 0.946 | 0.873 | ||||||||||||||||
TPSSh | 0.804 | 0.936 | 0.786 | 0.852 | ||||||||||||||||
wB97X-D | 0.771 | 0.893 | 1.042 | 1.021 | 0.960 | 1.042 | 0.979 | 1.100 | ||||||||||||
B97D3 | 0.864 | 0.866 | 1.055 | 1.024 | 1.092 | 0.933 | 0.954 | 1.112 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.162 | 0.211 | 0.277 | 0.312 | 0.320 | 0.469 | 0.500 | 0.515 | 0.440 | 0.458 | 0.689 | 0.776 | 0.869 | ||||||
MP2=FULL | -6.686 | 0.166 | 0.322 | 0.330 | 0.512 | 0.483 | 0.512 | 0.463 | ||||||||||||
MP3 | 0.424 | |||||||||||||||||||
MP3=FULL | 0.431 | 0.619 | ||||||||||||||||||
MP4 | 0.260 | 0.470 | ||||||||||||||||||
B2PLYP | 0.634 | 0.825 | ||||||||||||||||||
Configuration interaction | CID | 0.415 | 0.572 | |||||||||||||||||
CISD | 0.418 | |||||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.275 | -33.393 | 0.479 | 0.487 | 0.659 | 0.639 | 0.669 | 0.663 | 0.890 | ||||||||||
QCISD(T) | 0.492 | 0.685 | 0.933 | |||||||||||||||||
Coupled Cluster | CCD | 0.268 | 0.470 | 0.476 | 0.650 | 0.633 | 0.654 | 0.886 | ||||||||||||
CCSD | 0.477 | |||||||||||||||||||
CCSD(T) | 0.684 | 0.933 | ||||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.029 | -0.201 | 0.089 | -0.027 | -0.148 | -0.193 | -0.093 | ||
density functional | B3LYP | 0.898 | 0.808 | 0.992 | 0.934 | 0.781 | 0.713 | 0.932 | ||
PBEPBE | 0.885 | |||||||||
Moller Plesset perturbation | MP2 | 0.223 | 0.290 | 0.385 | 0.502 | 0.089 | 0.024 | 0.674 |