Absorption Characteristics of Combination Medication of Realgar and Indigo Naturalis: In Vitro Transport across MDCK-MDR1 Cells and In Vivo Pharmacokinetics in Mice after Oral Administration

Table 5

Binding energies (in kcal/mol) with BSSE correction values in parentheses of complex [As₄Indirubin] relative to separated As₄S₄ and indirubin (C₁₆H₁₀N₂O₂) at the HF/6-31G, B3LYP/6-31G, and wB97XD/6-31+G levels of theory.

Structures	HF/6-31G	B3LYP/6-31G	wB97XD/6-31+G
[As4C16H10N2O2]	-13.4; (0.3)	-14.8; (0.3)	-31.7; (-5.8)

The binding energy for the complex was evaluated according to the following definition given in the following equation: = - - + BSSE).