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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 | G2 | 2.289 |
---|---|---|
G3 | 2.389 | |
G3B3 | 2.089 | |
CBS-Q | 2.458 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -1.624 | 2.677 | 2.106 | 3.031 | 2.100 | 2.100 | 2.415 | 2.685 | 2.685 | 1.913 | 2.298 | 2.167 | 2.015 | 2.430 | 2.184 | 2.173 | ||
density functional | LSDA | 2.813 | 2.086 | 2.086 | 2.860 | ||||||||||||||
BLYP | 1.735 | 1.403 | 2.415 | 1.855 | 1.855 | 2.917 | 2.585 | 2.585 | 1.688 | 1.886 | 2.288 | ||||||||
B1B95 | 1.537 | 2.558 | 1.885 | 1.833 | 2.478 | 2.478 | 1.647 | 1.938 | 2.493 | ||||||||||
B3LYP | 2.094 | 1.717 | 2.723 | 2.067 | 2.968 | 2.752 | 2.752 | 1.900 | 2.771 | 2.140 | 2.408 | 2.950 | 2.786 | ||||||
B3LYPultrafine | 2.069 | 2.789 | |||||||||||||||||
B3PW91 | 2.162 | 1.755 | 2.747 | 2.043 | 2.043 | 2.673 | 2.673 | 1.865 | 2.151 | 2.312 | |||||||||
mPW1PW91 | 2.198 | 1.747 | 2.745 | 2.045 | 2.045 | 2.664 | 2.636 | 1.837 | 2.162 | ||||||||||
M06-2X | 1.531 | 1.785 | |||||||||||||||||
PBEPBE | 1.833 | 1.457 | 2.490 | 1.855 | 1.855 | 2.543 | 2.543 | 1.675 | 1.925 | ||||||||||
PBE1PBE | 1.959 | ||||||||||||||||||
HSEh1PBE | 2.115 | 1.978 | 2.774 | 2.236 | |||||||||||||||
TPSSh | 1.982 | 2.785 | 1.803 | 2.257 | |||||||||||||||
wB97X-D | 1.727 | 1.977 | 2.756 | 2.599 | 2.590 | 2.756 | 2.222 | 2.535 | |||||||||||
B97D3 | 2.043 | 2.025 | 2.929 | 2.685 | 2.717 | 2.708 | 2.355 | 2.748 | |||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.312 | 0.967 | 1.024 | 1.979 | 1.629 | 1.772 | 2.263 | 2.117 | ||||||||||
MP2=FULL | 1.309 | 0.963 | 1.964 | 1.558 | |||||||||||||||
MP3=FULL | 1.132 | 1.995 | |||||||||||||||||
MP4 | 1.318 | 1.037 | 1.633 | 1.587 | |||||||||||||||
B2PLYP | 1.704 | 2.092 | |||||||||||||||||
Configuration interaction | CID | 1.516 | 1.146 | 1.899 | |||||||||||||||
CISD | 1.507 | 1.128 | |||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.440 | 1.033 | 2.001 | 2.162 | 1.911 | 1.911 | 1.499 | |||||||||||
QCISD(T) | 1.207 | 1.392 | 1.726 | 2.406 | 2.264 | ||||||||||||||
Coupled Cluster | CCD | 1.407 | 1.014 | 1.809 | 1.988 | 2.271 | |||||||||||||
CCSD(T) | 1.400 | 1.735 | 2.401 | 2.262 | |||||||||||||||
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 | 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 | 3.004 | 2.890 | 1.946 | ||||||
density functional | B3LYP | 2.977 | 2.901 | 2.488 | ||||||
PBEPBE | 2.305 | |||||||||
Moller Plesset perturbation | MP2 | 1.747 |