Table 1 Adsorption energies (Eads), Frontier molecular orbital (FMO) and charge transfer (Q) analyses of the complexes of Be12O12 nanocage with ciprofloxacin (CIP).
System | DFT Eads 6-31G(d,p) (Kcal/mol) | DFT-D4 Eads 6-31G(d,p) (Kcal/mol) | DFT-D3 Eads 6-31G(d,p) (Kcal/mol) | DFT + BSSE Eads 6-31G(d,p) (Kcal/mol) | Eads 6-311G(d,p) (Kcal/mol) | Eads 6–31 + + G(d,p) (Kcal/mol) | ELUMO (eV) | EHOMO (eV) | Eg (eV) | Q (Charge transfer) (e) |
|---|---|---|---|---|---|---|---|---|---|---|
Be12O12 | – | – | – | – | – | – | − 0.25 | − 8.45 | 8.20 | – |
Com-A | − 17.79 | − 40.10 | − 38.77 | − 37.10 | − 36.40 | − 34.15 | − 2.34 | − 6.44 | 4.10 | − 0.156 |
Com-B | − 25.75 | − 31.97 | − 31.90 | − 29.42 | − 29.89 | − 27.87 | − 1.84 | − 6.06 | 4.22 | − 0.160 |
Com-C | − 15.44 | − 26.57 | − 27.26 | − 25.99 | − 25.62 | − 24.52 | − 1.69 | − 5.96 | 4.26 | − 0.121 |
Com-D | − 10.10 | − 17.85 | − 18.19 | − 17.01 | − 19.55 | − 18.17 | − 1.55 | − 6.08 | 4.52 | − 0.055 |
Com-E | − 35.38 | − 41.65 | − 41.74 | − 39.86 | − 40.47 | − 37.6765 | − 1.74 | − 6.01 | 4.27 | − 0.199 |
