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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 | 1.011 |
---|---|---|
G3 | 1.089 | |
G3B3 | 0.762 | |
G4 | 1.011 | |
CBS-Q | 1.066 |
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 | -5.737 | -0.259 | -0.192 | 0.311 | 0.266 | 0.266 | 0.823 | 0.480 | 0.480 | 0.217 | 0.605 | 0.203 | 0.433 | 0.593 | 0.900 | 0.780 | 0.754 | 0.782 | |
density functional | LSDA | -5.194 | 3.666 | 0.557 | 1.463 | 1.004 | 1.004 | 1.759 | 1.359 | 1.359 | 0.989 | 0.891 | 1.292 | 1.812 | 1.754 | |||||
BLYP | -5.818 | 0.148 | -0.144 | 0.757 | 0.310 | 0.310 | 1.131 | 0.685 | 0.685 | 0.291 | 0.183 | 0.591 | ||||||||
B1B95 | -5.403 | 0.110 | 1.046 | 0.493 | 0.493 | 1.141 | 0.771 | 0.771 | 0.464 | 0.407 | 0.699 | 1.200 | 1.120 | |||||||
B3LYP | -5.440 | 0.504 | 0.161 | 1.100 | 0.580 | 0.580 | 1.301 | 0.905 | 0.905 | 0.552 | 0.998 | 0.473 | 0.826 | 1.023 | 1.355 | 1.280 | 1.262 | |||
B3LYPultrafine | 0.580 | |||||||||||||||||||
B3PW91 | -5.319 | 0.653 | 0.302 | 1.207 | 0.685 | 0.685 | 1.323 | 0.961 | 0.961 | 0.656 | 0.602 | 0.910 | ||||||||
mPW1PW91 | -5.299 | 0.675 | 0.310 | 1.229 | 0.690 | 0.690 | 1.323 | 0.958 | 0.958 | 0.659 | 0.609 | 0.906 | ||||||||
M06-2X | 0.191 | 0.564 | 1.107 | |||||||||||||||||
PBEPBE | -5.641 | 0.392 | 0.090 | 0.970 | 0.517 | 0.517 | 1.269 | 0.843 | 0.843 | 0.502 | 0.410 | 0.772 | ||||||||
PBE1PBE | 0.664 | |||||||||||||||||||
HSEh1PBE | 0.627 | 0.656 | 0.875 | |||||||||||||||||
TPSSh | 0.626 | 1.264 | 0.592 | 0.844 | ||||||||||||||||
wB97X-D | 0.232 | 0.613 | 1.238 | 0.874 | 0.976 | 1.238 | 0.823 | 1.208 | ||||||||||||
B97D3 | 0.444 | 0.507 | 1.178 | 0.804 | 1.110 | 0.897 | 0.752 | 1.174 | 1.213 | |||||||||||
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 | -7.268 | 0.933 | -0.618 | 1.827 | 0.239 | 0.239 | 0.912 | 0.427 | 0.427 | 0.267 | 0.661 | 0.328 | 0.518 | 0.795 | 1.000 | 1.044 | 1.051 | ||
MP2=FULL | -7.280 | 0.935 | -0.623 | 0.208 | 0.228 | 0.228 | 0.902 | 0.422 | 0.422 | 0.246 | 0.318 | 0.502 | 0.783 | 1.036 | ||||||
MP3 | 0.267 | |||||||||||||||||||
MP3=FULL | 0.258 | |||||||||||||||||||
MP4 | -0.744 | 0.278 | 0.504 | 0.563 | ||||||||||||||||
B2PLYP | 0.294 | 0.633 | ||||||||||||||||||
B2PLYP=FULLultrafine | 0.292 | 0.210 | 0.630 | |||||||||||||||||
Configuration interaction | CID | -0.069 | -0.399 | 0.625 | 0.231 | 0.404 | ||||||||||||||
CISD | -0.147 | -0.451 | 0.560 | 0.226 | 0.398 | |||||||||||||||
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 | -0.431 | -0.571 | 0.399 | 0.034 | 0.034 | 0.788 | 0.277 | 0.277 | 0.333 | 0.004 | 0.588 | ||||||||
QCISD(T) | -0.020 | -0.056 | 0.554 | 1.052 | 1.093 | |||||||||||||||
Coupled Cluster | CCD | -0.142 | -0.459 | 0.557 | 0.241 | 0.241 | 0.876 | 0.420 | 0.420 | 0.370 | 0.137 | 0.620 | 1.275 | 1.099 | ||||||
CCSD | 0.066 | |||||||||||||||||||
CCSD(T) | 0.563 | 1.097 | ||||||||||||||||||
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 | 0.632 | 0.576 | 0.655 | 0.606 | 0.394 | 0.413 | 0.507 | ||
density functional | B3LYP | 1.429 | 0.919 | 1.421 | 0.942 | 1.103 | 1.052 | 0.916 | ||
PBEPBE | 0.867 | |||||||||
Moller Plesset perturbation | MP2 | 2.112 | 0.747 | 2.105 | 0.778 | 0.187 | 1.661 | 0.622 |