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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 | G4 | 1.605 |
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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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -1.767 | -1.767 | -0.934 | -0.929 | -0.330 | -0.789 | -0.957 | -0.307 | -0.484 | -0.917 | -0.584 | -0.273 | -0.308 | ||||
density functional | LSDA | -3.858 | 1.409 | 1.439 | 1.773 | |||||||||||||
BLYP | -0.041 | 0.512 | 0.563 | 0.568 | 1.450 | 0.914 | 1.138 | |||||||||||
B3LYP | -0.023 | -0.023 | 0.570 | 0.655 | 0.658 | 1.460 | 0.940 | 0.638 | 1.297 | 0.739 | 1.176 | 1.557 | ||||||
B3LYPultrafine | 1.546 | |||||||||||||||||
B3PW91 | 0.056 | 0.056 | 0.608 | 0.736 | 0.700 | 1.405 | 0.934 | 0.684 | 0.763 | 1.146 | ||||||||
mPW1PW91 | -0.001 | 0.643 | 0.644 | 1.352 | 0.873 | 0.704 | 1.081 | |||||||||||
M06-2X | 0.028 | 0.705 | ||||||||||||||||
PBE1PBE | 0.583 | |||||||||||||||||
HSEh1PBE | -0.077 | 0.579 | 1.313 | 1.036 | ||||||||||||||
TPSSh | 0.565 | 1.293 | 0.542 | 1.014 | ||||||||||||||
wB97X-D | -0.042 | 0.660 | 1.399 | 0.902 | 1.221 | 1.399 | 1.098 | 1.435 | ||||||||||
B97D3 | 0.145 | 0.719 | 1.482 | 1.006 | 1.514 | 1.320 | 1.197 | 1.574 | ||||||||||
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 | -0.646 | -0.646 | 0.176 | 0.495 | 0.568 | 1.447 | 0.694 | 0.736 | 1.219 | 0.645 | 1.321 | 1.741 | |||||
MP2=FULL | -0.645 | 0.499 | 0.568 | 1.447 | 0.697 | 0.644 | ||||||||||||
MP3=FULL | 0.168 | 1.007 | ||||||||||||||||
B2PLYP | 0.502 | 1.114 | ||||||||||||||||
Configuration interaction | CID | 0.008 | 0.159 | |||||||||||||||
CISD | 0.003 | |||||||||||||||||
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 | -0.808 | 0.293 | 1.074 | 0.336 | 0.467 | 0.351 | |||||||||||
Coupled Cluster | CCD | 0.185 | 0.354 | |||||||||||||||
CCSD | 0.170 | |||||||||||||||||
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 | -0.836 | -0.720 | -0.678 | -0.561 | -0.461 | ||||
density functional | B3LYP | 0.693 | 0.741 | 1.038 | 0.707 | 1.307 | ||||
PBEPBE | 1.341 | |||||||||
Moller Plesset perturbation | MP2 | 0.473 | 0.766 | 1.015 | 0.459 | 0.466 | 1.494 |