Table 1 Complexation energies ΔE (M06-2X), ΔE (ωB97XD), EBSSE in kcal/mol and bond lengths (Å) and of the drugs@capsule complexes at the M06-2X/ 6-31G(d, p) level of theory.

From: DFT investigation of therapeutic potential of benzimidazolone capsule as a drug delivery vehicle for anticancer drug

Complex

Intermolecular bond

Bond length (Å)

ΔE (M06-2X)

ΔE (ωB97XD)

EBSSE (kcal/mol)

GB@Cap

O1—H2

2.03

− 51.59

− 54.67

− 48.21

O3—H4

2.46

O6—H5

2.73

 

O7—H8

1.83

   

FLT@Cap

H1—F2

2.65

− 42.18

− 45.82

− 40.32

H3—O4

2.37

N5—H6

2.64

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