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BSSE-corrected interaction energies, thermochemical corrections, Gibbs free energies, and entropy of CP@CTF-2 and PU@CTF-2 that show the stability of drug@CTF-2 interaction.
| Complexes | BSSE corrected interaction (eV) | BSSE corrected interaction (def2-TZVP) (eV) | Thermo-chemical correction (eV) | Gibbs free energy (ΔG_ads) (eV) | Entropy (eV) |
|---|---|---|---|---|---|
| CP@CTF-2 | − 1.02 | − 1.01 | − 0.96 | − 0.36 | − 0.98 |
| PU@CTF-2 | − 0.80 | − 0.79 | − 0.68 | − 0.21 | − 0.71 |
