XVII.C.1.

Calculated Ionization Energy for SiC (silicon monocarbide)

Experimental Ionization Energy is 9.2 ± 0.4 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
semi-empirical	PM6
composite	CBS-Q	9.726

Ionization Energies in eV

Methods with standard basis sets
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ
hartree fock	HF					6.432						9.548
density functional	SVWN		10.979			10.877		10.969
	BLYP												8.244
	B1B95	6.634	7.381	9.397	9.367	9.261	9.334		9.397	9.397	9.292		9.332	9.270	9.271
	B3LYP											10.535		9.317
	M06-2X					10.492
	HSEh1PBE					10.412
Moller Plesset perturbation	MP2FC											10.416
	MP4													10.865
	B2PLYP					10.364		10.459

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.