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 4

Total energies a.u. with ZPE kcal/mol in parentheses of As₄S₄, indirubin, complex of Indirubin, and BSSE of complex Indirubin at the HF/6-31G, B3LYP/6-31G, and wB97XD/6-31+G levels of theory.

Structures	HF/6-31G	B3LYP/6-31G	wP97DX/6-31+G
As4S4; ()	-10518.24526; (8.0)	-10528.05290; (7.0)	-10528.08202; (7.4)
Indirubin; ()	-870.37812; (152.6)	-875.71055; (142.1)	-875.44319; (143.8)
complex; ()	-11388.64324; (161.5)	-11403.78579; (149.9)	-11403.57410; (152.2)
BSSE energy	0.02180	0.02400	0.04130