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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 | 0.971 |
---|---|---|
G3 | 0.995 | |
G3B3 | 0.993 | |
G4 | 0.986 | |
CBS-Q | 1.015 |
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 | -7.592 | -0.704 | -0.854 | -0.501 | -0.631 | -0.633 | -0.194 | -0.215 | -0.210 | -0.615 | -0.480 | -0.830 | -0.517 | -0.324 | -0.170 | -0.157 | -0.161 | -0.154 | |
density functional | LSDA | -5.759 | 1.139 | 1.090 | 1.648 | |||||||||||||||
BLYP | -6.406 | 0.125 | 0.048 | 0.367 | 0.307 | 0.309 | 0.986 | 0.899 | 0.909 | 0.333 | 0.098 | 0.541 | ||||||||
B1B95 | -6.341 | 0.122 | 0.430 | 0.356 | 0.404 | 0.879 | 0.837 | 0.845 | 0.375 | 0.171 | 0.518 | 0.906 | 0.920 | |||||||
B3LYP | -6.215 | 0.330 | 0.239 | 0.554 | 0.481 | 0.482 | 1.065 | 1.014 | 1.023 | 0.503 | 0.733 | 0.279 | 0.682 | 0.896 | 1.091 | 1.113 | 1.110 | |||
B3LYPultrafine | 0.480 | 1.112 | ||||||||||||||||||
B3PW91 | -6.185 | 0.396 | 0.300 | 0.578 | 0.504 | 0.506 | 0.983 | 0.955 | 0.966 | 0.527 | 0.320 | 0.674 | ||||||||
mPW1PW91 | -6.232 | 0.362 | 0.261 | 0.541 | 0.463 | 0.465 | 0.938 | 0.900 | 0.910 | 0.485 | 0.279 | 0.624 | ||||||||
M06-2X | 0.180 | 0.470 | ||||||||||||||||||
PBEPBE | -6.327 | 0.286 | 0.204 | 0.494 | 0.434 | 0.437 | 1.018 | 0.942 | 0.953 | 0.460 | 0.236 | 0.627 | ||||||||
PBE1PBE | 0.443 | |||||||||||||||||||
HSEh1PBE | 0.321 | 0.434 | 0.929 | 0.601 | ||||||||||||||||
TPSSh | 0.448 | 0.921 | 0.463 | 0.604 | ||||||||||||||||
wB97X-D | 0.349 | 0.544 | 1.034 | 1.009 | 0.750 | 0.564 | 0.705 | 1.072 | ||||||||||||
B97D3 | 0.242 | 0.356 | 0.949 | 0.879 | 0.968 | 0.621 | 0.570 | 1.005 | ||||||||||||
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 | -7.600 | -0.480 | -0.488 | -0.218 | -0.225 | -0.209 | 0.340 | 0.271 | 0.303 | 0.185 | 0.058 | -0.268 | 0.370 | 0.695 | 0.690 | 0.869 | 0.933 | ||
MP2=FULL | -7.608 | -0.476 | -0.485 | -0.215 | -0.222 | -0.207 | 0.342 | 0.274 | 0.307 | 0.190 | -0.265 | 0.372 | 0.697 | 0.936 | ||||||
MP3 | -0.223 | |||||||||||||||||||
MP3=FULL | -0.223 | |||||||||||||||||||
MP4 | -0.458 | -0.221 | 0.312 | 0.436 | ||||||||||||||||
B2PLYP | 0.195 | 0.518 | ||||||||||||||||||
Configuration interaction | CID | -0.478 | -0.545 | -0.206 | -0.279 | 0.200 | ||||||||||||||
CISD | -0.481 | -0.551 | -0.210 | -0.288 | 0.195 | |||||||||||||||
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 | -0.466 | -0.517 | -0.188 | -0.247 | -0.233 | 0.329 | 0.246 | 0.275 | 0.187 | -0.296 | 0.367 | ||||||||
QCISD(T) | -0.237 | -0.288 | 0.413 | 0.722 | 0.921 | |||||||||||||||
Coupled Cluster | CCD | -0.463 | -0.512 | -0.184 | -0.238 | -0.223 | 0.326 | 0.251 | 0.281 | 0.196 | -0.288 | 0.376 | 0.666 | 0.846 | ||||||
CCSD | -0.249 | |||||||||||||||||||
CCSD(T) | -0.288 | 0.413 | 0.721 | 0.921 | ||||||||||||||||
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 | -0.400 | -0.531 | -0.323 | -0.435 | -0.805 | -0.778 | -0.457 | ||
density functional | B3LYP | 0.729 | 0.651 | 0.779 | 0.712 | 0.277 | 0.284 | 0.743 | ||
PBEPBE | 0.684 | |||||||||
Moller Plesset perturbation | MP2 | -0.134 | 0.013 | 0.004 | 0.142 | -0.632 | -0.550 | 0.438 |