Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate

Table 4

Total energy and frontier orbital .

	Energy
/Hartree	−1163.83
/Hartree	−0.26884
/Hartree	−0.25915
/Hartree	−0.25683
/Hartree	−0.24092
/Hartree	−0.22923
	0.17039
/Hartree	−0.05884
/Hartree	−0.04354
/Hartree	−0.03342
/Hartree	−0.01384
/Hartree	−0.01049

Hartree = 4.35974417 × 10⁻¹⁸; 1 J = 27.2113845 eV;