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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 | 2.749 |
---|---|---|
G3 | 2.755 | |
G4 | 2.767 | |
CBS-Q | 2.664 |
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 | -5.324 | 1.837 | 1.696 | 1.900 | 1.772 | 1.772 | 1.931 | 1.880 | 1.880 | 1.705 | 1.802 | 1.652 | 1.740 | 1.816 | 1.928 | 1.872 | 1.860 | 1.871 | |
density functional | LSDA | -3.708 | 7.409 | 2.897 | 3.117 | 2.970 | 2.970 | 3.171 | 3.129 | 3.129 | 2.938 | 2.875 | 3.012 | 3.184 | ||||||
BLYP | -4.482 | 2.306 | 2.165 | 2.379 | 2.246 | 2.246 | 2.500 | 2.425 | 2.425 | 2.222 | 2.137 | 2.286 | ||||||||
B1B95 | -4.250 | 2.294 | 2.512 | 2.374 | 2.362 | 2.487 | 2.487 | 2.318 | 2.272 | 2.374 | ||||||||||
B3LYP | -4.246 | 2.545 | 2.400 | 2.610 | 2.474 | 2.474 | 2.690 | 2.631 | 2.631 | 2.440 | 2.532 | 2.368 | 2.499 | 2.698 | 2.651 | 2.639 | ||||
B3LYPultrafine | 2.474 | 2.651 | ||||||||||||||||||
B3PW91 | -4.162 | 2.602 | 2.447 | 2.645 | 2.501 | 2.501 | 2.655 | 2.620 | 2.620 | 2.449 | 2.409 | 2.503 | ||||||||
mPW1PW91 | -4.195 | 2.613 | 2.427 | 2.628 | 2.509 | 2.509 | 2.664 | 2.623 | 2.596 | 2.424 | 2.414 | 2.504 | ||||||||
M06-2X | 2.370 | 2.445 | ||||||||||||||||||
PBEPBE | -4.330 | 2.477 | 2.388 | 2.388 | 2.586 | 2.527 | 2.527 | 2.342 | 2.287 | 2.400 | ||||||||||
PBE1PBE | 2.468 | |||||||||||||||||||
HSEh1PBE | 2.557 | 2.457 | 2.621 | 2.455 | ||||||||||||||||
TPSSh | 2.420 | 2.569 | 2.360 | 2.416 | ||||||||||||||||
wB97X-D | 2.476 | 2.567 | 2.744 | 2.698 | 2.611 | 2.744 | 2.574 | 2.699 | ||||||||||||
B97D3 | 2.447 | 2.348 | 2.559 | 2.514 | 2.521 | 2.406 | 2.381 | 2.528 | ||||||||||||
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 | -5.384 | 2.008 | 1.996 | 2.119 | 2.101 | 2.101 | 2.322 | 2.243 | 2.243 | 2.325 | 2.183 | 2.109 | 2.400 | 2.557 | 2.604 | ||||
MP2=FULL | -5.397 | 2.010 | 2.104 | 2.104 | 2.324 | 2.249 | 2.249 | 2.110 | ||||||||||||
MP3 | 2.200 | |||||||||||||||||||
MP3=FULL | 2.200 | 2.412 | ||||||||||||||||||
MP4 | 2.170 | 2.502 | ||||||||||||||||||
B2PLYP | 2.308 | 2.421 | ||||||||||||||||||
Configuration interaction | CID | 2.120 | 2.255 | |||||||||||||||||
CISD | 2.086 | |||||||||||||||||||
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 | 1.894 | 2.152 | 2.152 | 2.365 | 2.298 | 2.298 | 2.180 | 2.467 | |||||||||||
QCISD(T) | 2.133 | |||||||||||||||||||
Coupled Cluster | CCD | 2.223 | 2.369 | |||||||||||||||||
CCSD | 2.182 | |||||||||||||||||||
CCSD(T) | 2.485 | |||||||||||||||||||
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 | 1.937 | 1.768 | 1.962 | 1.822 | 1.761 | 1.719 | 1.732 | ||
density functional | B3LYP | 2.657 | 2.493 | 2.661 | 2.517 | 2.477 | 2.435 | 2.482 | ||
PBEPBE | 2.379 | |||||||||
Moller Plesset perturbation | MP2 | 2.130 | 2.194 | 2.205 | 2.268 | 1.877 | 1.890 | 2.391 |