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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 | G4 | 2.075 |
---|---|---|
CBS-Q | 2.055 |
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 | -11.554 | 1.974 | 1.878 | 2.059 | 1.946 | 1.946 | 2.131 | 2.097 | 2.097 | 1.948 | 1.476 | 1.871 | 1.986 | 2.037 | 2.094 | 2.086 | 2.094 | ||
density functional | LSDA | -5.631 | 6.014 | 2.325 | 2.527 | 2.369 | 2.369 | 2.553 | 2.533 | 2.533 | 2.357 | 2.332 | 2.434 | 2.572 | ||||||
BLYP | 1.816 | 1.686 | 1.880 | 1.735 | 1.735 | 1.959 | 1.912 | 1.912 | 1.733 | |||||||||||
B1B95 | -6.082 | 1.811 | 2.015 | 1.880 | 1.856 | 2.032 | 1.994 | 1.994 | 1.838 | 1.815 | 1.920 | 2.067 | ||||||||
B3LYP | -5.994 | 2.065 | 1.931 | 2.130 | 1.980 | 1.980 | 2.178 | 2.145 | 2.145 | 1.975 | 1.707 | 1.937 | 2.045 | 2.089 | 2.146 | 2.139 | ||||
B3LYPultrafine | 1.980 | 2.146 | ||||||||||||||||||
B3PW91 | 2.174 | 2.037 | 2.226 | 2.075 | 2.075 | 2.234 | 2.207 | 2.207 | 2.061 | |||||||||||
mPW1PW91 | -10.481 | 2.209 | 2.042 | 2.236 | 2.109 | 2.109 | 2.271 | 2.239 | 2.213 | 2.068 | 2.120 | |||||||||
M06-2X | 1.944 | 2.048 | ||||||||||||||||||
PBEPBE | 2.033 | 1.897 | 2.085 | 1.933 | 1.933 | 2.122 | 2.079 | 2.079 | 1.922 | 1.897 | 1.987 | |||||||||
PBE1PBE | 2.059 | |||||||||||||||||||
HSEh1PBE | 2.145 | 2.047 | 2.215 | 2.087 | ||||||||||||||||
TPSSh | 2.039 | 2.190 | 2.015 | 2.070 | ||||||||||||||||
wB97X-D | 2.000 | 2.063 | 2.231 | 2.191 | 1.717 | 2.231 | 2.095 | 2.187 | ||||||||||||
B97D3 | 1.937 | 1.881 | 2.045 | 2.009 | 1.998 | 1.568 | 1.930 | 2.011 | ||||||||||||
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 | 1.617 | 1.578 | 1.715 | 1.658 | 1.658 | 1.885 | 1.828 | 1.828 | 1.783 | 1.170 | 1.631 | 1.838 | 1.934 | 2.021 | 2.003 | ||||
MP2=FULL | 1.614 | 1.650 | 1.650 | 1.876 | 1.819 | 1.819 | 1.909 | |||||||||||||
MP3 | 1.731 | |||||||||||||||||||
MP3=FULL | 1.725 | 1.940 | ||||||||||||||||||
MP4 | 1.600 | 1.800 | ||||||||||||||||||
B2PLYP | 1.784 | 1.888 | ||||||||||||||||||
Configuration interaction | CID | 1.766 | 1.930 | |||||||||||||||||
CISD | 1.751 | |||||||||||||||||||
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 | 1.595 | 1.696 | 1.696 | 1.910 | 1.862 | 1.862 | 1.663 | 1.886 | |||||||||||
QCISD(T) | 1.658 | |||||||||||||||||||
Coupled Cluster | CCD | 1.731 | 1.899 | 1.694 | ||||||||||||||||
CCSD | 1.723 | |||||||||||||||||||
CCSD(T) | 1.634 | 1.857 | 2.022 | 2.021 | ||||||||||||||||
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 | 2.047 | 2.194 | 2.075 | 2.060 | 1.947 | 1.979 | |||
density functional | B3LYP | 2.234 | 2.088 | 2.246 | 2.100 | 2.116 | 2.060 | 2.012 | ||
PBEPBE | 1.954 | |||||||||
Moller Plesset perturbation | MP2 | 1.828 | 1.794 | 1.862 | 1.825 | 1.679 | 1.604 | 1.824 |