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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 | 0.944 |
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STO-3G | 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.486 | -0.199 | -0.082 | ||||||||||||
density functional | LSDA | -4.290 | 0.885 | 0.733 | 1.131 | |||||||||||
BLYP | 0.104 | |||||||||||||||
B3LYP | 0.735 | |||||||||||||||
B3LYPultrafine | 0.922 | |||||||||||||||
M06-2X | 0.138 | |||||||||||||||
PBE1PBE | 0.291 | |||||||||||||||
TPSSh | 0.290 | 0.798 | 0.284 | 0.539 | ||||||||||||
wB97X-D | 0.151 | 0.386 | 0.908 | 0.698 | 0.750 | 0.908 | 0.645 | 0.902 | ||||||||
B97D3 | 0.377 | 0.228 | 0.834 | 0.593 | 0.810 | 0.644 | 0.531 | 0.841 | ||||||||
STO-3G | 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.047 | 0.403 | 0.565 | ||||||||||||
MP3=FULL | 0.065 | 0.656 | ||||||||||||||
B2PLYP | 0.489 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 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-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 | -0.271 | ||||||||
density functional | B3LYP | 0.672 | ||||||||
PBEPBE | 0.579 | |||||||||
Moller Plesset perturbation | MP2 | 0.791 |