III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for SiC (silicon monocarbide)
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 | G2 | 2.415 |
G3 | 2.403 | |
G3B3 | 2.376 | |
G4 | 2.388 | |
CBS-Q | 2.456 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -6.524 | -0.444 | 0.788 | -0.356 | 0.870 | 0.870 | 1.164 | 1.002 | 1.002 | 0.827 | 1.027 | 0.843 | 0.930 | 1.051 | 1.143 | 1.113 | 1.109 | 1.112 | |
ROHF | 0.463 | 0.368 | 0.567 | 0.459 | 0.459 | 0.816 | 0.629 | 0.629 | 0.445 | 0.567 | 0.702 | 0.792 | 0.765 | 0.768 | ||||||
density functional | LSDA | -2.569 | 0.485 | 2.585 | 2.738 | 2.652 | 2.652 | 3.045 | 2.872 | 2.872 | 2.651 | 2.633 | 2.841 | 3.023 | 3.035 | |||||
BLYP | -3.495 | 1.752 | 1.682 | 1.845 | 1.763 | 1.763 | 2.221 | 1.994 | 1.994 | 1.765 | 1.735 | 1.950 | ||||||||
B1B95 | -3.355 | 1.747 | 1.874 | 1.794 | 1.794 | 2.140 | 1.952 | 1.952 | 1.780 | 1.774 | 1.910 | 2.038 | 2.114 | 2.103 | 2.107 | |||||
B3LYP | -3.406 | 1.885 | 1.806 | 1.971 | 1.878 | 1.878 | 2.286 | 2.087 | 2.087 | 1.869 | 2.138 | 1.853 | 2.041 | 2.184 | 2.261 | 2.261 | 2.262 | |||
B3LYPultrafine | 1.878 | 2.261 | ||||||||||||||||||
B3PW91 | -3.313 | 1.994 | 1.910 | 2.047 | 1.953 | 1.953 | 2.278 | 2.127 | 2.127 | 1.930 | 1.934 | 2.085 | ||||||||
mPW1PW91 | -3.379 | 1.956 | 1.868 | 2.009 | 1.913 | 1.913 | 2.238 | 2.083 | 2.083 | 1.885 | 1.891 | 2.035 | ||||||||
M06-2X | 1.731 | 1.816 | 2.156 | |||||||||||||||||
PBEPBE | -3.283 | 1.998 | 1.921 | 2.064 | 1.978 | 1.978 | 2.366 | 2.170 | 2.170 | 1.964 | 1.951 | 2.128 | 2.258 | 2.346 | ||||||
PBE1PBE | 1.908 | |||||||||||||||||||
HSEh1PBE | 3.259 | 1.892 | 2.302 | 2.088 | ||||||||||||||||
TPSSh | 1.916 | 2.237 | 1.889 | 2.032 | ||||||||||||||||
wB97X-D | 1.829 | 1.887 | 2.238 | 2.056 | 2.102 | 2.238 | 2.011 | 2.196 | ||||||||||||
B97D3 | 1.860 | 1.837 | 2.234 | 2.048 | 2.220 | 2.082 | 1.992 | 2.213 | 2.212 | |||||||||||
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 | -3.527 | 2.019 | 1.808 | 2.167 | 1.311 | 2.075 | 2.421 | 1.521 | 2.264 | 2.371 | 1.612 | 2.203 | 2.550 | 2.721 | 2.816 | ||||
MP2=FULL | -3.530 | 2.023 | 1.811 | 2.171 | 2.075 | 2.075 | 2.419 | 2.266 | 2.266 | 2.367 | 2.206 | 2.540 | 2.798 | |||||||
ROMP2 | -8.232 | -3.238 | -2.587 | -4.028 | -4.028 | -3.690 | -4.049 | -4.049 | -4.875 | -4.157 | -4.931 | -3.973 | ||||||||
MP3 | 1.561 | |||||||||||||||||||
MP3=FULL | 1.235 | 1.636 | ||||||||||||||||||
MP4 | 2.280 | 1.823 | ||||||||||||||||||
B2PLYP | 1.752 | 2.014 | ||||||||||||||||||
B2PLYP=FULLultrafine | 1.753 | 1.768 | 2.018 | 2.257 | ||||||||||||||||
Configuration interaction | CID | 1.212 | 1.093 | 1.331 | 1.278 | 1.452 | ||||||||||||||
CISD | 1.032 | 1.211 | 1.223 | 1.402 | ||||||||||||||||
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 | 1.329 | 1.337 | 1.458 | 1.496 | 1.496 | 1.892 | 1.686 | 1.686 | 1.740 | 1.582 | 1.912 | ||||||||
QCISD(T) | 1.636 | 1.752 | 2.136 | 2.267 | 2.394 | |||||||||||||||
Coupled Cluster | CCD | 1.523 | 1.399 | 1.652 | 1.586 | 1.586 | 1.926 | 1.760 | 1.760 | 1.833 | 1.687 | 1.992 | 2.158 | |||||||
CCSD | 1.431 | |||||||||||||||||||
CCSD(T) | 1.726 | 2.105 | 2.239 | |||||||||||||||||
CCSD(T)=FULL | 108.277 | 2.231 | 2.324 | |||||||||||||||||
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 |
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 | -0.104 | -0.064 | -0.093 | 1.033 | -0.090 | -0.226 | 0.988 | ||
density functional | B3LYP | 2.127 | 1.980 | 2.130 | 2.003 | 2.112 | 2.037 | 2.119 | ||
PBEPBE | 2.196 | |||||||||
Moller Plesset perturbation | MP2 | 2.252 | 2.191 | 2.392 | 2.309 | 2.231 | 2.200 | 1.834 |