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Calculated Ionization Energy for SiH4 (Silane)

20 09 09 14 00
Experimental Ionization Energy is 11 ± 0.02 eV
Please 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.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
composite G4 11.230

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G* TZVP cc-pVTZ daug-cc-pVTZ
hartree fock HF         10.629   10.589
density functional BLYP     11.097        
M06-2X   11.468 11.383        
HSEh1PBE 11.450   11.294        
TPSSh     11.374        
wB97X-D   11.543 11.474        
B97D3 11.386         10.659  
3-21G 3-21G* 6-31G* 6-311G* TZVP cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     11.120 11.127      
MP3=FULL     11.149        
B2PLYP     11.280        
3-21G 3-21G* 6-31G* 6-311G* TZVP cc-pVTZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 10.611
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.