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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 | 2.344 |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.581 | 2.034 | 1.978 | 2.081 | ||||||||||
density functional | LSDA | 2.502 | |||||||||||||
BLYP | 1.392 | ||||||||||||||
B1B95 | 2.039 | ||||||||||||||
B3LYP | 2.188 | 2.140 | |||||||||||||
B3LYPultrafine | 2.276 | ||||||||||||||
mPW1PW91 | 2.173 | ||||||||||||||
M06-2X | 1.711 | 1.630 | |||||||||||||
PBEPBE | 2.076 | ||||||||||||||
PBE1PBE | 1.718 | ||||||||||||||
HSEh1PBE | 1.750 | 1.710 | 2.149 | ||||||||||||
TPSSh | 1.690 | 2.243 | 1.718 | 2.112 | |||||||||||
wB97X-D | 1.652 | 1.591 | 2.153 | 1.932 | 2.086 | 2.153 | 2.021 | 2.148 | |||||||
B97D3 | 1.465 | 1.416 | 1.989 | 1.794 | 1.977 | 1.901 | 1.881 | 1.990 | |||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.305 | 1.707 | 1.792 | 1.871 | ||||||||||
MP2=FULL | 2.060 | ||||||||||||||
MP3=FULL | 1.530 | 2.125 | |||||||||||||
MP4 | 1.782 | ||||||||||||||
B2PLYP | 1.455 | ||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.903 | |||||||||||||
Coupled Cluster | CCSD(T) | 1.990 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.000 | ||||||||
density functional | B3LYP | 2.161 | ||||||||
PBEPBE | 2.104 | |||||||||
Moller Plesset perturbation | MP2 | 1.901 |