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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 | 4.593 |
---|---|---|
G3 | 4.548 | |
G4 | 4.460 | |
CBS-Q | 4.572 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -3.741 | 1.812 | 1.812 | 2.619 | 2.513 | 2.513 | 3.121 | 2.683 | 2.683 | 2.503 | 3.002 | 2.522 | 2.857 | 2.976 | 10.176 | 3.049 | 3.044 | |
density functional | LSDA | -1.107 | 3.554 | 3.554 | 4.230 | 4.095 | 4.095 | 4.951 | 4.473 | 4.473 | 4.122 | 4.177 | 4.681 | 4.935 | |||||
BLYP | 2.530 | 2.530 | 3.203 | 3.070 | 3.070 | 4.398 | 3.458 | 3.458 | 3.087 | 3.172 | 3.693 | ||||||||
B1B95 | -1.858 | 2.747 | 2.747 | 3.423 | 3.440 | 3.325 | 4.075 | 3.585 | 3.585 | 3.330 | 3.372 | 3.914 | 4.177 | ||||||
B3LYP | -1.849 | 2.859 | 2.859 | 3.564 | 3.439 | 3.439 | 4.296 | 3.771 | 3.771 | 3.451 | 4.166 | 3.508 | 3.994 | 4.277 | 4.272 | ||||
B3LYPultrafine | 3.439 | 4.272 | |||||||||||||||||
B3PW91 | 2.969 | 2.969 | 3.650 | 3.520 | 3.520 | 4.270 | 3.808 | 3.808 | 3.521 | 3.572 | 3.998 | ||||||||
mPW1PW91 | -1.794 | 2.991 | 2.957 | 3.639 | 3.542 | 3.542 | 4.290 | 3.816 | 3.786 | 3.508 | 3.594 | 4.005 | 4.238 | ||||||
M06-2X | 3.194 | ||||||||||||||||||
PBEPBE | 2.757 | 3.260 | 3.260 | 4.130 | 3.598 | 3.598 | 3.267 | 3.353 | 3.810 | ||||||||||
PBE1PBE | 3.475 | ||||||||||||||||||
TPSSh | 3.319 | 4.087 | 3.313 | 3.796 | |||||||||||||||
wB97X-D | 3.015 | 3.619 | 4.385 | 3.886 | 4.231 | 4.385 | 4.079 | 4.325 | |||||||||||
B97D3 | 2.773 | 3.264 | 4.088 | 3.582 | 4.059 | 3.942 | 3.776 | 4.052 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2.877 | 2.877 | 3.776 | 3.906 | 3.906 | 4.752 | 4.129 | 4.129 | 4.559 | 3.918 | 4.628 | 4.887 | ||||||
MP2=FULL | -2.703 | 2.878 | 3.911 | 3.911 | 4.757 | 4.137 | 4.137 | 3.923 | 4.889 | ||||||||||
MP3 | 3.569 | ||||||||||||||||||
MP3=FULL | 3.572 | 4.318 | |||||||||||||||||
MP4 | 3.610 | 4.352 | |||||||||||||||||
B2PLYP | 4.089 | ||||||||||||||||||
Configuration interaction | CID | 3.422 | |||||||||||||||||
CISD | 3.348 | ||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.158 | 3.250 | 3.250 | 3.461 | ||||||||||||||
QCISD(T) | 3.315 | ||||||||||||||||||
Coupled Cluster | CCSD | 3.350 | |||||||||||||||||
CCSD(T) | 3.310 | ||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.939 | 2.868 | 2.955 | 2.935 | 2.933 | 2.935 | 2.963 | ||
density functional | B3LYP | 3.958 | 3.829 | 3.981 | 3.915 | 4.032 | 4.020 | 4.140 | ||
PBEPBE | 3.957 | |||||||||
Moller Plesset perturbation | MP2 | 4.275 | 4.349 | 4.340 | 4.451 | 4.323 | 4.325 | 4.784 |