Table 3 Adsorption energy (Eads) in gas and aqueous medium, dipole moment and thermodynamics analysis of complexes of Be12O12 with ciprofloxacin.

From: Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory

System

Eads +BSSE (gas medium) (Kcal/mol)

Eads (water medium) (Kcal/mol)

DM (Debye)

∆H Kcal/mol

∆G Kcal/mol

Recovery time (298.15 K)

Recovery time (350 K)

Be12O12

–

–

0.0024

–

–

–

–

Com-A

− 37.10

− 39.13

21.16

− 36.04

− 18.49

2.62 × 1016

1.61 × 1012

Com-B

− 29.42

− 26.50

13.53

− 31.01

− 12.84

2.42 × 1011

8.30 × 107

Com-C

− 25.99

− 19.29

9.12

− 25.73

− 9.29

9.50 × 107

1.04 × 105

Com-D

− 17.01

− 15.04

11.58

− 17.75

− 7.83

2.10 × 101

2.20 × 10–1

Com-E

− 39.86

− 36.52

13.53

− 39.46

− 22.31

3.94 × 1018

1.15 × 1014

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