Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G4 | 2.314 |
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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 | -5.153 | 1.115 | 0.749 | 1.544 | 0.917 | 0.917 | 1.375 | 1.277 | 1.278 | 0.762 | 1.173 | 0.918 | 0.941 | 1.035 | 1.384 | 1.180 | 1.150 | 1.176 | |
density functional | LSDA | -4.283 | 5.129 | 1.830 | 2.621 | 2.200 | 2.200 | 2.976 | 2.761 | 2.761 | 2.141 | 2.137 | 2.533 | 2.987 | 2.902 | |||||
BLYP | -4.966 | 1.300 | 1.077 | 1.850 | 1.464 | 1.464 | 2.323 | 2.053 | 2.053 | 1.402 | 1.383 | 1.794 | ||||||||
B1B95 | -4.319 | 1.334 | 2.058 | 1.646 | 1.593 | 2.221 | 2.036 | 2.036 | 1.512 | 1.563 | 1.846 | 2.296 | ||||||||
B3LYP | -4.506 | 1.670 | 1.409 | 2.179 | 1.729 | 1.729 | 2.454 | 2.249 | 2.249 | 1.647 | 2.194 | 1.673 | 1.984 | 2.133 | 2.463 | 2.350 | 2.327 | |||
B3LYPultrafine | 1.728 | |||||||||||||||||||
B3PW91 | -4.407 | 1.757 | 1.484 | 2.221 | 1.756 | 1.756 | 2.379 | 2.208 | 2.208 | 1.666 | 1.728 | 1.959 | ||||||||
mPW1PW91 | -4.392 | 1.786 | 1.472 | 2.212 | 1.760 | 1.760 | 2.372 | 2.200 | 2.172 | 1.634 | 1.734 | 1.941 | ||||||||
M06-2X | 1.587 | 1.837 | 2.302 | |||||||||||||||||
PBEPBE | -4.815 | 1.473 | 1.235 | 1.990 | 1.581 | 1.581 | 2.352 | 2.108 | 2.108 | 1.513 | 1.524 | 1.850 | ||||||||
PBE1PBE | 1.699 | |||||||||||||||||||
HSEh1PBE | 1.706 | 1.694 | 2.325 | 1.885 | ||||||||||||||||
TPSSh | 1.669 | 2.310 | 1.580 | 1.880 | ||||||||||||||||
wB97X-D | 1.538 | 1.791 | 2.415 | 2.233 | 2.180 | 2.068 | 1.977 | 2.288 | ||||||||||||
B97D3 | 1.505 | 1.569 | 2.313 | 2.088 | 2.176 | 2.038 | 1.833 | 2.216 | 2.216 | |||||||||||
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 | -5.370 | 1.216 | 1.026 | 1.732 | 1.354 | 1.354 | 2.006 | 1.767 | 1.767 | 1.584 | 1.764 | 1.390 | 1.842 | 2.110 | 2.268 | 2.274 | 2.324 | ||
MP2=FULL | -5.375 | 1.218 | 1.026 | 1.733 | 1.349 | 1.349 | 2.000 | 1.770 | 1.770 | 1.570 | 1.391 | 1.839 | 2.110 | 2.322 | ||||||
MP3 | 1.380 | |||||||||||||||||||
MP3=FULL | 1.370 | 1.966 | ||||||||||||||||||
MP4 | 1.208 | 1.324 | 1.740 | 1.844 | ||||||||||||||||
B2PLYP | 1.549 | 1.864 | ||||||||||||||||||
B2PLYP=FULLultrafine | 1.547 | 1.526 | 1.862 | |||||||||||||||||
Configuration interaction | CID | 1.250 | 0.998 | 1.747 | 1.280 | 1.652 | ||||||||||||||
CISD | 1.205 | 0.963 | 1.707 | 1.256 | 1.637 | |||||||||||||||
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 | 1.183 | 0.967 | 1.699 | 1.308 | 1.308 | 1.947 | 1.715 | 1.715 | 1.541 | 1.348 | 1.783 | ||||||||
QCISD(T) | 1.317 | 1.339 | 1.815 | 2.244 | 2.251 | |||||||||||||||
Coupled Cluster | CCD | 1.276 | 1.044 | 1.789 | 1.365 | 1.364 | 1.966 | 1.755 | 1.755 | 1.597 | 1.401 | 1.830 | 2.223 | 2.209 | ||||||
CCSD | 1.329 | |||||||||||||||||||
CCSD(T) | 1.346 | 1.822 | 2.247 | 2.255 | ||||||||||||||||
CCSD(T)=FULL | 1.314 | |||||||||||||||||||
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 | 1.860 | 1.151 | 1.857 | 1.180 | 1.661 | 1.557 | 0.951 | ||
density functional | B3LYP | 2.552 | 2.049 | 2.549 | 2.075 | 2.311 | 2.204 | 2.022 | ||
PBEPBE | 1.898 | |||||||||
Moller Plesset perturbation | MP2 | 2.074 | 1.704 | 2.126 | 1.781 | 1.798 | 1.727 | 1.889 |