![]() |
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 | 2.625 |
---|---|---|
G3 | 2.523 | |
G4 | 2.627 | |
CBS-Q | 2.639 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -7.052 | 0.706 | 0.850 | 0.936 | 1.188 | 1.188 | 1.520 | 1.157 | 1.157 | 1.247 | 1.321 | 1.054 | 1.301 | 1.427 | 1.483 | 1.480 | 1.497 | 1.482 | |
density functional | LSDA | -4.597 | 4.393 | 2.577 | 2.858 | 2.745 | 2.745 | 3.071 | 2.767 | 2.767 | 2.774 | 2.707 | 2.869 | 3.092 | ||||||
BLYP | -5.425 | 1.857 | 1.825 | 2.093 | 1.996 | 1.996 | 2.366 | 2.022 | 2.022 | 2.030 | 1.935 | 2.118 | ||||||||
B1B95 | -5.247 | 1.930 | 2.187 | 2.188 | 2.106 | 2.407 | 2.104 | 2.104 | 2.125 | 2.063 | 2.280 | |||||||||
B3LYP | -5.240 | 2.071 | 2.043 | 2.294 | 2.212 | 2.212 | 2.548 | 2.224 | 2.224 | 2.242 | 2.354 | 2.157 | 2.328 | 2.564 | 2.533 | 2.526 | ||||
B3LYPultrafine | 2.212 | 2.533 | ||||||||||||||||||
B3PW91 | -5.150 | 2.112 | 2.085 | 2.321 | 2.236 | 2.236 | 2.514 | 2.242 | 2.242 | 2.243 | 2.190 | 2.328 | ||||||||
mPW1PW91 | -5.201 | 2.117 | 2.066 | 2.295 | 2.242 | 2.242 | 2.519 | 2.246 | 2.222 | 2.221 | 2.192 | 2.326 | ||||||||
M06-2X | 2.034 | 2.190 | ||||||||||||||||||
PBEPBE | -5.269 | 2.009 | 2.130 | 2.130 | 2.450 | 2.143 | 2.143 | 2.141 | 2.075 | 2.225 | ||||||||||
PBE1PBE | 2.199 | |||||||||||||||||||
HSEh1PBE | 2.062 | 2.190 | 2.481 | 2.279 | ||||||||||||||||
TPSSh | 2.153 | 2.426 | 2.147 | 2.231 | ||||||||||||||||
wB97X-D | 2.106 | 2.292 | 2.606 | 2.290 | 2.428 | 2.606 | 2.407 | 2.586 | ||||||||||||
B97D3 | 1.966 | 2.079 | 2.406 | 2.101 | 2.383 | 2.205 | 2.188 | 2.394 | ||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -5.694 | 2.641 | 2.565 | 2.767 | 2.848 | 2.848 | 3.194 | 2.811 | 2.811 | 3.069 | 2.980 | 2.792 | 3.158 | 3.376 | 3.376 | 3.463 | |||
MP2=FULL | -5.715 | 2.638 | 2.839 | 2.839 | 3.186 | 2.800 | 2.800 | 2.790 | 3.316 | |||||||||||
MP3 | 2.228 | |||||||||||||||||||
MP3=FULL | 2.570 | 2.595 | ||||||||||||||||||
B2PLYP | 2.206 | 2.366 | ||||||||||||||||||
Configuration interaction | CID | 2.151 | 2.109 | |||||||||||||||||
CISD | 2.024 | |||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.396 | 1.954 | 1.953 | 2.352 | 1.933 | 1.933 | 1.986 | 2.286 | |||||||||||
Coupled Cluster | CCD | 2.304 | 2.266 | |||||||||||||||||
CCSD | 1.929 | |||||||||||||||||||
CCSD(T) | 2.406 | |||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.096 | 1.312 | 1.128 | 1.384 | 0.922 | 0.959 | 1.383 | ||
density functional | B3LYP | 2.335 | 2.244 | 2.385 | 2.315 | 2.168 | 2.193 | 2.356 | ||
PBEPBE | 2.244 | |||||||||
Moller Plesset perturbation | MP2 | 2.772 | 2.895 | 3.012 | 2.594 | 2.671 | 3.196 |