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Classical simulations for the adsorption of NVP and EFV on the CLDH showing the adsorption energies, total energies, and the average closest distance of the adsorbate from the substrate
| Structure of complex | Adsorption energy (kcal mol−1) | Total energy (kcal mol−1) | Average distance (Å) |
|---|---|---|---|
| NVP-CLDH | −731.78 | −223.17 | 2.30 |
| EFV-CLDH | −512.60 | −500.22 | 2.23 |
