![]() |
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 | 1.169 |
---|---|---|
CBS-Q | 1.178 |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -6.932 | 0.578 | -0.106 | 0.602 | 0.003 | 0.003 | 0.259 | 0.316 | -0.098 | 0.080 | -0.133 | -0.030 | 0.260 | 0.186 | ||||||
density functional | LSDA | -4.077 | 1.717 | 1.352 | 1.817 | ||||||||||||||||
BLYP | 0.942 | 0.509 | 1.041 | 0.688 | 0.688 | 1.174 | 1.191 | 0.489 | 0.791 | ||||||||||||
B3LYP | 1.240 | 0.739 | 1.311 | 0.898 | 0.899 | 1.299 | 1.341 | 0.816 | 1.067 | 0.716 | 0.963 | 1.291 | |||||||||
B3LYPultrafine | 1.253 | ||||||||||||||||||||
B3PW91 | 1.295 | 0.781 | 1.320 | 0.903 | 0.903 | 1.215 | 1.265 | 0.815 | 0.744 | 0.931 | |||||||||||
mPW1PW91 | 1.311 | 0.900 | 0.900 | 1.209 | 1.247 | 0.742 | 0.917 | ||||||||||||||
M06-2X | 0.736 | 0.931 | |||||||||||||||||||
PBE1PBE | 0.841 | ||||||||||||||||||||
HSEh1PBE | 2.706 | 0.869 | 1.158 | 0.893 | |||||||||||||||||
TPSSh | 0.860 | 1.171 | 0.772 | 0.885 | |||||||||||||||||
wB97X-D | 0.826 | 0.933 | 1.251 | 1.297 | 1.053 | 1.251 | 0.949 | 1.188 | |||||||||||||
B97D3 | 1.061 | 0.725 | 1.132 | 1.152 | 1.050 | 0.899 | 0.798 | 1.092 | |||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.613 | 0.096 | 0.706 | 0.271 | 0.271 | 0.633 | 0.663 | 0.573 | 0.449 | 0.230 | 0.689 | 0.937 | 0.946 | 1.102 | ||||||
MP2=FULL | 0.617 | 0.270 | 0.270 | 0.632 | 0.663 | 0.231 | 0.931 | 0.652 | |||||||||||||
MP3=FULL | 0.286 | 0.641 | |||||||||||||||||||
MP4 | 0.275 | 0.761 | |||||||||||||||||||
B2PLYP | 0.638 | 0.809 | |||||||||||||||||||
Configuration interaction | CID | 0.229 | 0.590 | ||||||||||||||||||
CISD | 0.213 | ||||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.603 | 0.263 | 0.263 | 0.628 | 0.648 | 0.648 | 0.236 | |||||||||||||
QCISD(T) | 0.257 | ||||||||||||||||||||
Coupled Cluster | CCD | 0.295 | 0.673 | ||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | 0.660 | 0.058 | 0.663 | 0.085 | 0.463 | 0.429 | -0.026 | ||
density functional | B3LYP | 1.452 | 1.020 | 1.436 | 1.020 | 1.183 | 1.139 | 0.962 | ||
PBEPBE | 0.836 | |||||||||
Moller Plesset perturbation | MP2 | 0.755 | 0.463 | 0.812 | 0.527 | 0.452 | 0.463 | 0.703 |