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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 | 1.152 |
---|---|---|
G3 | 1.092 | |
G3B3 | 1.101 | |
G4 | 1.137 | |
CBS-Q | 1.145 |
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 | -7.030 | -1.586 | -1.586 | -0.447 | -1.183 | -1.187 | -0.429 | -1.056 | -1.043 | -1.312 | -0.644 | -1.265 | -0.924 | -0.751 | -0.464 | -0.531 | -0.554 | -0.536 | |
density functional | LSDA | -5.984 | -0.840 | -0.840 | 0.510 | 0.036 | 0.051 | 1.486 | 0.446 | 0.477 | -0.012 | -0.081 | 0.775 | 1.513 | 1.534 | |||||
BLYP | -6.288 | -1.524 | -1.524 | -0.125 | -0.544 | 0.985 | -0.167 | -0.141 | -0.621 | -0.680 | 0.178 | |||||||||
B1B95 | -6.321 | -1.119 | -1.119 | 0.117 | -0.442 | -0.433 | 0.734 | -0.321 | -0.130 | -0.512 | -0.540 | 0.106 | 0.740 | 0.732 | ||||||
B3LYP | -6.215 | -1.085 | -1.085 | 0.226 | -0.289 | -0.279 | 1.028 | 0.042 | 0.065 | -0.366 | 0.705 | -0.403 | 0.335 | 0.616 | 1.036 | 1.035 | 1.021 | |||
B3LYPultrafine | -0.289 | 1.035 | ||||||||||||||||||
B3PW91 | -6.258 | -1.029 | -1.029 | 0.219 | -0.324 | -0.314 | 0.862 | -0.019 | 0.006 | -0.399 | -0.422 | 0.235 | ||||||||
mPW1PW91 | -6.298 | -1.020 | -1.019 | 0.202 | -0.362 | -0.353 | 0.801 | -0.074 | -0.050 | -0.443 | -0.455 | 0.168 | ||||||||
M06-2X | 1.338 | -0.156 | ||||||||||||||||||
PBEPBE | -6.351 | -1.416 | -1.416 | -0.083 | -0.563 | -0.549 | 0.880 | -0.207 | -0.179 | -0.623 | -0.663 | 0.111 | ||||||||
HSEh1PBE | -1.092 | -0.422 | 0.773 | 0.123 | ||||||||||||||||
TPSSh | -0.422 | 0.798 | 0.144 | |||||||||||||||||
wB97X-D | -0.975 | -0.293 | 0.885 | 0.006 | 0.558 | 0.885 | 0.224 | 0.843 | ||||||||||||
B97D3 | -1.263 | -0.459 | 0.893 | -0.101 | 0.841 | 0.524 | 0.154 | 0.903 | ||||||||||||
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 | -7.265 | -1.251 | -1.251 | 0.227 | -0.226 | -0.193 | 1.058 | -0.070 | -0.123 | -0.422 | 0.484 | 1.206 | 1.294 | ||||||
MP2=FULL | -7.265 | -1.250 | -1.250 | 0.228 | -0.099 | -0.193 | 1.058 | -0.137 | -0.069 | -0.128 | -0.420 | 0.469 | 1.271 | |||||||
MP3 | -0.328 | |||||||||||||||||||
MP3=FULL | -0.330 | 0.762 | ||||||||||||||||||
MP4 | -1.291 | -0.337 | -0.165 | 0.376 | ||||||||||||||||
B2PLYP | 0.272 | |||||||||||||||||||
Configuration interaction | CID | -1.299 | -1.299 | 0.062 | -0.468 | -0.403 | ||||||||||||||
CISD | -1.410 | -1.410 | -0.023 | -0.523 | -0.444 | |||||||||||||||
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 | -1.570 | -1.570 | -0.120 | -0.487 | -0.457 | 0.715 | -0.386 | -0.330 | -0.374 | -0.650 | 0.153 | ||||||||
QCISD(T) | -0.442 | -0.611 | 0.233 | 0.983 | 1.033 | |||||||||||||||
Coupled Cluster | CCD | -1.250 | -1.250 | 0.167 | -0.315 | -0.286 | 0.801 | -0.244 | -0.187 | -0.217 | -0.497 | 0.298 | 0.918 | 0.963 | ||||||
CCSD | -0.441 | |||||||||||||||||||
CCSD(T) | -0.431 | -0.599 | 0.245 | 0.981 | 1.035 | |||||||||||||||
CCSD(T)=FULL | -0.432 | |||||||||||||||||||
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 | -0.179 | -0.775 | -0.157 | -0.730 | -0.255 | -0.253 | -0.737 | ||
density functional | B3LYP | 0.680 | 0.258 | 0.750 | 0.359 | 0.588 | 0.582 | 0.632 | ||
PBEPBE | 0.429 | |||||||||
Moller Plesset perturbation | MP2 | 0.730 | 0.369 | 0.842 | 0.484 | 0.662 | 0.668 | 0.796 |