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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 | 0.475 |
---|---|---|
G3 | 0.578 | |
G3B3 | 0.569 | |
G4 | 0.552 | |
CBS-Q | 0.607 |
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 | -6.508 | 0.381 | -0.167 | 0.531 | 0.027 | 0.027 | 0.297 | 0.268 | 0.268 | -0.033 | 0.064 | -0.204 | 0.016 | 0.148 | 0.286 | 0.267 | 0.251 | 0.267 | |
density functional | LSDA | -5.626 | 6.050 | 0.652 | 1.103 | 0.841 | 0.841 | 1.192 | 1.168 | 1.168 | 0.804 | 0.633 | 0.918 | 1.189 | 1.177 | |||||
BLYP | -6.259 | 0.283 | -0.037 | 0.431 | 0.177 | 0.177 | 0.604 | 0.545 | 0.545 | 0.145 | -0.049 | 0.253 | ||||||||
B1B95 | -5.848 | 0.136 | 0.597 | 0.307 | 0.281 | 0.580 | 0.526 | 0.526 | 0.235 | 0.088 | 0.314 | 0.594 | 0.571 | |||||||
B3LYP | -5.947 | 0.589 | 0.219 | 0.728 | 0.418 | 0.418 | 0.780 | 0.739 | 0.739 | 0.372 | 0.530 | 0.197 | 0.464 | 0.604 | 0.766 | 0.749 | 0.737 | |||
B3LYPultrafine | 0.418 | 0.749 | ||||||||||||||||||
B3PW91 | -5.831 | 0.750 | 0.378 | 0.838 | 0.529 | 0.529 | 0.803 | 0.777 | 0.777 | 0.478 | 0.340 | 0.554 | ||||||||
mPW1PW91 | -5.826 | 0.793 | 0.381 | 0.853 | 0.559 | 0.559 | 0.833 | 0.796 | 0.770 | 0.477 | 0.369 | 0.575 | ||||||||
M06-2X | 0.174 | 0.356 | ||||||||||||||||||
PBEPBE | -6.082 | 0.541 | 0.218 | 0.649 | 0.396 | 0.396 | 0.743 | 0.695 | 0.695 | 0.357 | 0.193 | 0.443 | ||||||||
PBE1PBE | 0.511 | |||||||||||||||||||
HSEh1PBE | 0.719 | 0.499 | 0.520 | |||||||||||||||||
TPSSh | 0.492 | 0.763 | 0.445 | 0.516 | ||||||||||||||||
wB97X-D | 0.309 | 0.484 | 0.769 | 0.735 | 0.555 | 0.769 | 0.489 | 0.721 | ||||||||||||
B97D3 | 0.495 | 0.325 | 0.674 | 0.633 | 0.632 | 0.445 | 0.389 | 0.663 | ||||||||||||
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 | -7.898 | -0.473 | -0.575 | -0.316 | -0.357 | -0.357 | 0.005 | -0.056 | -0.056 | -0.009 | -0.185 | -0.397 | 0.073 | 0.293 | 0.331 | 0.434 | 0.456 | ||
MP2=FULL | -7.917 | -0.475 | -0.586 | -0.319 | -0.367 | -0.367 | -0.005 | -0.062 | -0.062 | -0.032 | -0.403 | 0.054 | 0.277 | 0.439 | ||||||
MP3 | -0.212 | |||||||||||||||||||
MP3=FULL | -0.221 | 0.122 | ||||||||||||||||||
MP4 | -0.286 | -0.331 | -0.036 | 0.151 | ||||||||||||||||
B2PLYP | 0.085 | 0.266 | ||||||||||||||||||
Configuration interaction | CID | -0.053 | -0.403 | 0.115 | -0.190 | 0.083 | ||||||||||||||
CISD | -0.056 | -0.406 | 0.115 | -0.192 | 0.082 | |||||||||||||||
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 | -0.172 | -0.477 | 0.003 | -0.254 | -0.254 | 0.103 | 0.039 | 0.039 | 0.132 | -0.300 | 0.216 | ||||||||
QCISD(T) | -0.306 | -0.357 | 0.189 | 0.406 | 0.555 | |||||||||||||||
Coupled Cluster | CCD | -0.161 | -0.468 | 0.009 | -0.245 | -0.245 | 0.100 | 0.043 | 0.043 | 0.119 | -0.297 | 0.201 | 0.402 | 0.530 | ||||||
CCSD | -0.250 | |||||||||||||||||||
CCSD(T) | -0.354 | 0.191 | 0.408 | 0.557 | ||||||||||||||||
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 | 0.655 | 0.143 | 0.695 | 0.153 | 0.355 | 0.316 | 0.033 | ||
density functional | B3LYP | 0.905 | 0.579 | 0.920 | 0.586 | 0.607 | 0.550 | 0.480 | ||
PBEPBE | 0.457 | |||||||||
Moller Plesset perturbation | MP2 | -0.202 | -0.057 | -0.131 | 0.001 | -0.541 | -0.548 | 0.104 |