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Table 8 Computed molecular surface properties (ESP) and (ALIE) of compound

From: Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations

V s,min

− 41.62

\(\sigma_{ + }^{2}\)

116.01

\(\overline{I}\) S, min

159.79

V s,max

48.98

\(\sigma_{ - }^{2}\)

106.73

\(\overline{I}\) S, max

374.80

\(\overline{V}\) S

1.10

\(\sigma_{tot}^{2}\)

222.74

\(\overline{I}\)

252.47

\(\overline{V}_{s}^{ + }\)

15.03

ν

0.25

\(\overline{I}\) S, ave

39.74

\(\overline{V}_{s}^{ - }\)

− 15.96

Π

15.37

  
  1. Units: Vs,min, Vs,max, \(\overline{V}\)S, \(\overline{V}_{s}^{ + }\), \(\overline{V}_{s}^{ - }\), Π, \(\overline{I}\)S, min, \(\overline{I}\)S, max, \(\overline{I}\)S and \(\overline{I}\)S, ave are in kcal/mol; \(\sigma_{ + }^{2}\), \(\sigma_{ - }^{2}\), \(\sigma_{tot}^{2}\) are in (kcal/mol)2; ν is unitless
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BMC Chemistry

ISSN: 2661-801X

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