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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 | 0.464 |
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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 | -0.100 | -0.243 | 0.159 | 0.323 | ||||||||||
density functional | LSDA | 0.651 | |||||||||||||
BLYP | -0.035 | ||||||||||||||
B1B95 | 0.222 | ||||||||||||||
B3LYP | 0.044 | 0.315 | |||||||||||||
B3LYPultrafine | 0.497 | ||||||||||||||
mPW1PW91 | 0.326 | ||||||||||||||
M06-2X | -0.039 | -0.105 | 0.286 | ||||||||||||
PBEPBE | 0.321 | ||||||||||||||
PBE1PBE | 0.107 | ||||||||||||||
HSEh1PBE | 0.192 | 0.097 | 0.523 | 0.313 | |||||||||||
TPSSh | 0.077 | 0.463 | 0.075 | 0.254 | |||||||||||
wB97X-D | 0.040 | -0.039 | 0.419 | 0.198 | -0.193 | 0.526 | 0.224 | 0.401 | |||||||
B97D3 | -0.011 | -0.132 | 0.350 | 0.073 | 0.310 | -0.306 | 0.096 | 0.317 | |||||||
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 | -0.107 | 0.134 | -0.225 | 0.180 | ||||||||||
MP2=FULL | 0.352 | ||||||||||||||
MP3=FULL | -0.089 | 0.357 | |||||||||||||
MP4 | 0.189 | ||||||||||||||
B2PLYP | -0.053 | 0.198 | |||||||||||||
B2PLYP=FULLultrafine | -0.054 | 0.155 | 0.197 | ||||||||||||
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 | 0.193 | |||||||||||||
Coupled Cluster | CCSD(T) | 0.197 | |||||||||||||
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 | 0.010 | ||||||||
density functional | B3LYP | 0.205 | ||||||||
PBEPBE | 0.217 | |||||||||
Moller Plesset perturbation | MP2 | 0.042 |