Ab initio evaluation of complexation energies for cyclodextrin drug inclusion complexes
英文摘要：
We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion Monte Carlo method. We established that functionals with D3 dispersion force correction and including sufficient proportion of exact-exchange in long-ranged interaction can comparatively reliably estimate the binding strength. Our finding agrees with a previous ab initio study on argon dimer. However we found that even such functionals may not be able to distinguish the energy differences among different conformations.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
