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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 | 2.386 |
---|---|---|
G3 | 2.341 | |
G3B3 | 2.304 | |
G4 | 2.330 | |
CBS-Q | 2.383 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -3.876 | -0.167 | 0.172 | 0.210 | 0.450 | 0.450 | 0.999 | 0.684 | 0.684 | 0.366 | 0.828 | 0.446 | 0.597 | 1.042 | 0.919 | 0.913 | |
density functional | LSDA | -3.213 | 4.752 | 1.059 | 2.196 | 1.760 | 1.758 | 2.784 | 2.189 | 2.188 | 1.775 | 1.682 | 2.281 | 2.866 | ||||
BLYP | -3.743 | 0.588 | 0.374 | 1.457 | 1.037 | 1.037 | 2.136 | 1.488 | 1.488 | 1.020 | 0.947 | 1.533 | ||||||
B1B95 | -3.424 | 0.700 | 1.802 | 1.267 | 1.267 | 2.128 | 1.618 | 1.618 | 1.249 | 1.220 | 1.645 | 2.197 | 2.123 | |||||
B3LYP | -3.294 | 1.006 | 0.754 | 1.839 | 1.339 | 1.339 | 2.280 | 1.730 | 1.730 | 1.309 | 2.037 | 1.271 | 1.756 | 2.341 | 2.273 | |||
B3LYPultrafine | 1.340 | 2.273 | ||||||||||||||||
B3PW91 | -3.284 | 1.058 | 0.800 | 1.854 | 1.349 | 1.349 | 2.185 | 1.686 | 1.686 | 1.326 | 1.302 | 1.723 | ||||||
mPW1PW91 | -3.283 | 1.055 | 0.790 | 1.844 | 1.323 | 1.323 | 2.148 | 1.646 | 1.646 | 1.297 | 1.280 | 1.678 | ||||||
M06-2X | 0.971 | 1.514 | 2.260 | |||||||||||||||
PBEPBE | -3.712 | 0.700 | 0.476 | 1.548 | 1.111 | 1.111 | 2.131 | 1.505 | 1.505 | 1.111 | 1.045 | 1.568 | ||||||
PBE1PBE | 1.276 | |||||||||||||||||
HSEh1PBE | 0.995 | 1.273 | 2.122 | 1.640 | ||||||||||||||
TPSSh | 1.227 | 2.084 | 1.201 | 1.604 | ||||||||||||||
wB97X-D | 0.866 | 1.395 | 2.224 | 1.713 | 1.999 | 1.682 | 1.736 | 2.188 | ||||||||||
B97D3 | 0.793 | 1.147 | 2.110 | 1.529 | 2.071 | 1.843 | 1.571 | 2.112 | 2.119 | |||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -4.044 | 0.784 | 0.501 | 1.764 | 1.308 | 1.308 | 2.239 | 1.516 | 1.516 | 1.598 | 1.939 | 1.228 | 1.957 | 2.549 | 2.619 | ||
MP2=FULL | -4.044 | 0.785 | 0.501 | 1.765 | 1.304 | 1.304 | 2.236 | 1.515 | 1.515 | 1.587 | 1.228 | 1.952 | ||||||
MP3 | 1.172 | |||||||||||||||||
MP3=FULL | 1.166 | 1.961 | ||||||||||||||||
MP4 | 1.154 | 1.778 | ||||||||||||||||
B2PLYP | 1.238 | 1.702 | ||||||||||||||||
Configuration interaction | CID | 0.753 | 0.412 | 1.643 | 1.054 | 1.246 | ||||||||||||
CISD | 0.607 | 0.356 | 1.480 | 1.001 | 1.209 | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.486 | 0.310 | 1.362 | 1.006 | 1.006 | 1.854 | 1.230 | 1.230 | 1.246 | 0.950 | 1.547 | ||||||
QCISD(T) | 1.030 | 0.965 | 1.606 | 2.204 | 2.241 | |||||||||||||
Coupled Cluster | CCD | 0.784 | 0.459 | 1.708 | 1.170 | 1.170 | 1.982 | 1.369 | 1.369 | 1.424 | 1.104 | 1.724 | 2.251 | 2.276 | ||||
CCSD | 1.044 | |||||||||||||||||
CCSD(T) | 0.981 | 1.619 | 2.211 | 2.248 | ||||||||||||||
CCSD(T)=FULL | 1.038 | |||||||||||||||||
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 | 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 | 0.387 | 0.743 | 0.412 | 0.790 | 0.234 | 0.173 | 0.708 | ||
density functional | B3LYP | 2.192 | 1.722 | 2.218 | 1.784 | 2.102 | 2.046 | 1.918 | ||
PBEPBE | 1.743 | |||||||||
Moller Plesset perturbation | MP2 | 2.131 | 1.780 | 2.223 | 1.891 | 2.025 | 1.996 | 2.156 |