![]() |
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 | 1.267 |
---|---|---|
CBS-Q | 1.300 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.201 | -0.502 | -0.039 | -0.311 | -0.314 | 0.097 | 0.070 | -0.364 | -0.168 | -0.486 | -0.248 | 0.093 | 0.071 | ||||
density functional | LSDA | -4.642 | 1.450 | 1.343 | 1.859 | |||||||||||||
BLYP | 0.413 | 0.261 | 0.628 | 0.499 | 0.502 | 1.140 | 1.053 | 0.347 | 0.737 | |||||||||
B3LYP | 0.644 | 0.467 | 0.838 | 0.685 | 0.687 | 1.236 | 1.181 | 0.680 | 0.947 | 0.534 | 0.886 | 1.265 | ||||||
B3LYPultrafine | 1.267 | |||||||||||||||||
B3PW91 | 0.742 | 0.560 | 0.895 | 0.741 | 0.746 | 1.191 | 1.155 | 0.735 | 0.598 | 0.903 | ||||||||
mPW1PW91 | 0.735 | 0.724 | 0.729 | 1.172 | 1.126 | 0.579 | 0.874 | |||||||||||
M06-2X | 0.489 | 0.739 | ||||||||||||||||
PBE1PBE | 0.691 | |||||||||||||||||
HSEh1PBE | 0.676 | 0.678 | 1.145 | 0.835 | ||||||||||||||
TPSSh | 0.688 | 1.136 | 0.672 | 0.829 | ||||||||||||||
wB97X-D | 0.599 | 0.776 | 1.234 | 1.212 | 0.985 | 1.234 | 0.930 | 1.253 | ||||||||||
B97D3 | 0.574 | 0.597 | 1.173 | 1.118 | 1.178 | 0.876 | 0.808 | 1.203 | ||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.015 | -0.077 | 0.243 | 0.166 | 0.195 | 0.616 | 0.523 | 0.471 | 0.180 | 0.750 | 1.075 | ||||||
MP2=FULL | 0.017 | 0.169 | 0.198 | 0.714 | 0.619 | 0.183 | ||||||||||||
MP3=FULL | 0.161 | 0.694 | ||||||||||||||||
MP4 | 0.014 | 0.168 | 0.782 | |||||||||||||||
B2PLYP | 0.457 | 0.775 | ||||||||||||||||
Configuration interaction | CID | 0.087 | 0.512 | |||||||||||||||
CISD | 0.083 | |||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -0.002 | 0.135 | 0.163 | 0.669 | 0.573 | 0.627 | 0.137 | 0.691 | |||||||||
QCISD(T) | 0.147 | 0.151 | 0.749 | |||||||||||||||
Coupled Cluster | CCD | -0.001 | 0.139 | 0.167 | 0.667 | 0.573 | 0.142 | 0.701 | ||||||||||
CCSD | 0.133 | |||||||||||||||||
CCSD(T) | 0.150 | 0.749 | ||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.028 | -0.272 | 0.117 | -0.145 | -0.284 | -0.275 | -0.198 | ||
density functional | B3LYP | 0.978 | 0.805 | 1.050 | 0.901 | 0.601 | 0.603 | 0.937 | ||
PBEPBE | 0.910 | |||||||||
Moller Plesset perturbation | MP2 | 0.294 | 0.353 | 0.451 | 0.525 | -0.113 | -0.052 | 0.808 |