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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 | 2.396 |
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3-21G | 3-21G* | 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 | 2.029 | 2.248 | 2.319 | ||||||||||
density functional | BLYP | 1.739 | ||||||||||||
B3LYP | 2.317 | |||||||||||||
B3LYPultrafine | 2.415 | |||||||||||||
M06-2X | 2.043 | 2.003 | ||||||||||||
PBE1PBE | 2.113 | |||||||||||||
HSEh1PBE | 2.247 | 2.098 | 2.453 | 2.344 | ||||||||||
TPSSh | 2.082 | 2.415 | 2.062 | 2.315 | ||||||||||
wB97X-D | 2.072 | 2.020 | 2.374 | 2.312 | 2.292 | 2.374 | 2.257 | 2.352 | ||||||
B97D3 | 1.915 | 1.781 | 2.171 | 2.111 | 2.154 | 2.071 | 2.067 | 2.172 | ||||||
3-21G | 3-21G* | 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 | 1.715 | 2.100 | 2.017 | ||||||||||
MP3=FULL | 1.789 | 2.179 | ||||||||||||
MP4 | 2.113 | |||||||||||||
B2PLYP | 1.823 | 2.164 | ||||||||||||
3-21G | 3-21G* | 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 | 2.202 | ||||||||
density functional | B3LYP | 2.271 | ||||||||
PBEPBE | 2.217 | |||||||||
Moller Plesset perturbation | MP2 | 2.137 |