XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for SiH2 (silicon dihydride)
Experimental Ionization Energy is 8.92 ± 0.07 eVPlease note! These calculated ionizataion 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.
Ionization Energies in eV
semi-empirical | PM3 | |
---|---|---|
composite | G3 | 9.215 |
G3B3 | 9.203 | |
G4 | 9.222 | |
CBS-Q | 9.127 |
Ionization Energies 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 | 5.380 | 7.977 | 7.944 | 7.936 | 7.910 | 7.891 | 7.908 | 7.921 | 7.894 | 7.880 | 7.918 | 7.899 | 7.887 | 7.905 | 7.894 | 7.887 | 7.892 | ||
density functional | LSDA | 7.101 | 11.663 | 9.567 | 9.485 | 9.543 | 9.530 | 9.561 | 9.573 | 9.556 | 9.549 | 9.562 | 9.589 | 9.576 | 9.584 | |||||
BLYP | 6.604 | 8.856 | 8.872 | 8.847 | 8.859 | 8.841 | 8.886 | 8.902 | 8.880 | 8.854 | 8.872 | 8.904 | ||||||||
B1B95 | 6.580 | 8.906 | 8.864 | 8.902 | 8.879 | 8.907 | 9.009 | 8.900 | 8.889 | 8.908 | 8.920 | 8.922 | ||||||||
B3LYP | 6.730 | 9.012 | 9.033 | 8.995 | 9.014 | 8.995 | 9.030 | 9.046 | 9.023 | 9.008 | 9.028 | 9.048 | 9.039 | 9.047 | 9.046 | 9.040 | ||||
B3LYPultrafine | 9.015 | 9.046 | ||||||||||||||||||
B3PW91 | 6.708 | 8.982 | 9.007 | 8.954 | 8.978 | 8.963 | 8.986 | 8.999 | 8.976 | 8.968 | 8.987 | 8.992 | ||||||||
mPW1PW91 | 6.646 | 8.915 | 8.959 | 8.910 | 8.916 | 8.901 | 8.925 | 8.939 | 8.933 | 8.922 | 8.921 | 8.929 | ||||||||
M06-2X | 8.916 | 8.913 | 8.925 | |||||||||||||||||
PBEPBE | 6.624 | 8.919 | 8.948 | 8.902 | 8.927 | 8.910 | 8.944 | 8.956 | 8.932 | 8.920 | 8.936 | 8.954 | ||||||||
PBE1PBE | 8.912 | |||||||||||||||||||
HSEh1PBE | 8.908 | 8.911 | 8.928 | |||||||||||||||||
TPSSh | 8.902 | 8.908 | 8.883 | 8.902 | ||||||||||||||||
wB97X-D | 9.015 | 8.995 | 9.003 | 9.001 | 9.004 | 9.003 | 9.016 | 9.011 | ||||||||||||
B97D3 | 8.958 | 8.918 | 8.935 | 8.934 | 8.951 | 8.941 | 8.943 | 8.941 | 8.939 | |||||||||||
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 | 5.551 | 8.258 | 8.473 | 8.231 | 8.447 | 8.491 | 8.515 | 8.475 | 8.549 | 8.718 | 8.601 | 8.644 | 8.817 | 8.703 | 8.840 | ||||
MP2=FULL | 8.262 | 8.459 | 8.504 | 8.528 | 8.490 | 8.564 | 8.650 | |||||||||||||
MP3 | 8.574 | |||||||||||||||||||
MP3=FULL | 8.581 | 8.655 | ||||||||||||||||||
MP4 | 8.356 | 8.621 | ||||||||||||||||||
B2PLYP | 8.782 | |||||||||||||||||||
B2PLYP=FULLultrafine | 8.786 | 8.860 | 8.933 | 8.940 | ||||||||||||||||
Configuration interaction | CID | 8.566 | 8.584 | |||||||||||||||||
CISD | 8.565 | |||||||||||||||||||
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 | 8.375 | 8.629 | 8.678 | 8.701 | 8.651 | 8.730 | 8.847 | 9.004 | |||||||||||
QCISD(T) | 8.643 | 8.870 | 9.051 | |||||||||||||||||
Coupled Cluster | CCD | 8.367 | 8.625 | 8.673 | 8.696 | 8.646 | 8.845 | 9.005 | ||||||||||||
CCSD | 8.627 | |||||||||||||||||||
CCSD(T) | 8.869 | 9.050 | ||||||||||||||||||
CCSD(T)=FULL | 8.647 | |||||||||||||||||||
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 |
Ionization Energies in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 7.976 | 7.908 | 7.948 | 7.917 | 8.041 | 7.969 | 7.889 | ||
density functional | B3LYP | 9.016 | 8.998 | 8.980 | 8.994 | 9.078 | 9.007 | 9.042 | ||
PBEPBE | 8.951 | |||||||||
Moller Plesset perturbation | MP2 | 8.252 | 8.514 | 8.253 | 8.558 | 8.311 | 8.254 | 8.811 |