XVII.C.1.

Calculated Ionization Energy for BeN (Beryllium mononitride)

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

Ionization Energies in eV

Methods with standard basis sets
		3-21G	6-31G*	6-31+G**	TZVP
hartree fock	HF				7.302
density functional	SVWN	9.111	9.091	9.222
	B3LYP				8.517
	M06-2X		10.499
Moller Plesset perturbation	MP2FC				7.751
Moller Plesset perturbation	B2PLYP		8.646	8.767

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.