Calculation No.

Valence Orbitals for B³⁺

Valence Orbitals for N³⁻

No. of Functions

Band Gaps (eV)

(near K-M)

I

1s²2p⁰2s⁰

2s²2p⁶

36

7.499

II

1s²2p⁰2s⁰

2s²2p⁶3p⁰

48

5.767

III

1s²2p⁰2s⁰3p⁰

2s²2p⁶3p⁰

60

4.370

IV

1s²2p⁰2s⁰3p⁰

2s²2⁶3p⁰3s⁰

64

4.369

V

1s²2p⁰2s⁰3p⁰3s⁰

2s²2⁶3p⁰3s⁰

68

4.365

VI

1s²2p⁰2s⁰3p⁰3s⁰

2s²2p⁶3p⁰3s⁰4p⁰

80

4.210