Microwave Assisted Synthesis, Antifungal Activity, and DFT Study of Some Novel Triazolinone Derivatives

Table 2

Total energy and frontier orbital energy.

	DFT
/Hartree^b	−1660.90340104
/Hartree	−0.21696
/Hartree	−0.02347
/Hartree	0.19349

= .
^b1 Hartree = 4.35974417 × 10⁻¹⁸ J = 27.2113845 ev.