BMC Chemistry

Table 3 The calculated total energy (E_tot), Enthalpy (H), Gibbs free energy (G), hardness (ɳ), softness (σ), ionization energy (I) and electron affinity (A) of 4a and 4j at B3LYP/6–31 + G(d,p) level of theory

From: Synthesis, design, biological evaluation, and computational analysis of some novel uracil-azole derivatives as cytotoxic agents

Entry	E_tot^a	H^a	G^a	S^b	ɳ^c	σ^d	I^c	A^c
4a	− 949.3	− 949.3	− 949.3	139.9	2.560	0.391	6.994	1.874
4j	− 1004.6	− 1004.6	− 1004.7	150.1	2.453	0.408	6.916	2.010

^aIn Hartree/particle
^bIn cal/mol.K
^cIn ev
^dIn ev⁻¹

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ISSN: 2661-801X

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