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Final heat of formation energy (E) and the complexation energy (∆E) for the HP-β-CD: myricetin complex from semi-empirical quantum mechanical PM6 and PM7 methods.
| Method |
Ecomplex (kcal/mol) |
Ehost (kcal/mol) |
Eguest (kcal/mol) |
△E (kcal/mol) |
|---|---|---|---|---|
| PM6-D3H4 | −1820.803 | −1530.570 | −259.984 | −30.249 |
| PM7 | −1847.438 | −1548.061 | −258.161 | −41.216 |
