III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for MgF (Magnesium monofluoride)
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.Electron Affinities in eV
semi-empirical | PM3 | |
---|---|---|
composite | G3 | 1.491 |
G4 | 1.463 | |
CBS-Q | 1.392 |
Electron Affinities in eV
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 | -9.423 | 0.030 | 0.006 | 0.261 | 0.142 | 0.142 | 0.463 | 0.295 | 0.295 | 0.193 | 0.239 | 0.249 | 0.316 | 0.373 | 0.435 | 0.426 | 0.316 | 0.435 | ||
density functional | LSDA | -7.688 | 2.999 | 1.479 | 1.676 | 1.591 | 1.591 | 1.908 | 1.713 | 1.713 | 1.682 | 1.673 | 1.759 | 1.906 | 1.759 | ||||||
BLYP | -8.357 | 0.898 | 0.900 | 1.077 | 1.004 | 1.004 | 1.372 | 1.122 | 1.122 | 1.101 | |||||||||||
B1B95 | -8.224 | 0.776 | 0.973 | 0.930 | 0.881 | 1.188 | 0.997 | 0.997 | 0.946 | 0.973 | 1.093 | 1.093 | |||||||||
B3LYP | -8.167 | 1.020 | 1.021 | 1.215 | 1.128 | 1.129 | 1.464 | 1.253 | 1.253 | 1.214 | 1.233 | 1.212 | 1.305 | 1.366 | 1.440 | 1.431 | 1.305 | ||||
B3LYPultrafine | 1.128 | ||||||||||||||||||||
B3PW91 | -8.191 | 0.944 | 0.944 | 1.139 | 1.051 | 1.051 | 1.338 | 1.175 | 1.175 | 1.114 | |||||||||||
mPW1PW91 | -8.244 | 0.957 | 0.924 | 1.115 | 1.056 | 1.056 | 1.344 | 1.181 | 1.153 | 1.084 | 1.182 | 1.182 | |||||||||
M06-2X | 0.921 | 1.081 | 1.367 | ||||||||||||||||||
PBEPBE | -8.319 | 0.979 | 0.979 | 1.154 | 1.077 | 1.077 | 1.407 | 1.196 | 1.196 | 1.152 | 1.159 | 1.245 | 1.245 | ||||||||
PBE1PBE | 1.043 | ||||||||||||||||||||
HSEh1PBE | 0.939 | 1.041 | 1.342 | 1.202 | |||||||||||||||||
TPSSh | 1.057 | 1.349 | 1.113 | 1.213 | |||||||||||||||||
wB97X-D | 0.880 | 1.062 | 1.362 | 1.191 | 1.136 | 1.362 | 1.224 | 1.334 | |||||||||||||
B97D3 | 1.148 | 1.326 | 1.698 | 1.455 | 1.669 | 1.394 | 1.533 | 1.677 | 1.677 | ||||||||||||
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 | -9.277 | 0.313 | 0.470 | 0.581 | 0.659 | 0.659 | 1.038 | 0.797 | 0.797 | 0.824 | 0.564 | 0.726 | 0.924 | 1.033 | 1.059 | 1.105 | 1.120 | 0.924 | ||
MP2=FULL | 0.320 | 0.672 | 0.672 | 1.049 | 0.815 | 0.815 | 1.059 | ||||||||||||||
MP3 | 0.835 | ||||||||||||||||||||
MP3=FULL | 0.845 | 1.193 | |||||||||||||||||||
MP4 | 0.892 | 1.139 | |||||||||||||||||||
B2PLYP | 0.945 | 1.150 | |||||||||||||||||||
B2PLYP=FULLultrafine | 0.949 | 1.028 | 1.158 | 1.307 | |||||||||||||||||
Configuration interaction | CID | 0.688 | 0.807 | ||||||||||||||||||
CISD | 0.684 | ||||||||||||||||||||
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 | 0.495 | 0.916 | 0.916 | 1.279 | 1.056 | 1.056 | 0.982 | 1.158 | 1.158 | |||||||||||
QCISD(T) | 0.933 | ||||||||||||||||||||
Coupled Cluster | CCD | 0.917 | 1.058 | 0.985 | |||||||||||||||||
CCSD | 0.921 | ||||||||||||||||||||
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 |
Electron Affinities in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.467 | 0.284 | 0.545 | 0.416 | 0.141 | -1.881 | 0.324 | ||
density functional | B3LYP | 1.287 | 1.131 | 1.380 | 1.264 | 0.989 | -0.698 | 1.329 | ||
PBEPBE | 1.276 | |||||||||
Moller Plesset perturbation | MP2 | 0.793 | 0.798 | 0.922 | 0.952 | 0.468 | -1.586 | 0.933 |