Aspen估算一个物质-1,3双六氟羟异丙基苯

caoqianming · 发表于 2015-9-11 11:38:15

用8.4版本做估算（CAS号：802-93-7），关于这个功能团选择怎么处理，估算性质总是报错
WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE UNIF-LBY METHOD CANNOT BE COMPLETED
   FOR COMPONENT DIMER.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   F 15  F 16  F 17  F 18  F 19  F 20
   F 21  F 22  F 23  F 24  F 25  F 26

                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.

            1200       2                1105       4
            1100       2                1000       6