Energy values (in kJ/mol) obtained through MM+ geometry optimization of PAH-CD complexes under study (suffixes a and b denote different starting orientations).

Energy values (in kJ/mol) obtained through MM+ geometry optimization of PAH-CD complexes under study (suffixes a and b denote different starting orientations).本研究中所涉及的多环芳烃-环糊精（PAH-CD）复合物经MM+几何优化后得到的能量数值（单位：千焦每摩尔，kJ/mol），其中后缀a与b分别代表两种不同的初始取向。