10楼: Originally posted by gongxd325 at 2012-06-13 08:17:32
结构用gv或其他软件画都可以，但注意自旋多重度可能需要手工修改...

11楼: Originally posted by 119243775 at 2012-06-13 10:10:44
我看文献时看到有两个这样的公式：
1.BDE=H（R'）+H(H')-H(R-H)
2.H(X)=E0+ZPE+△Htrans+△Hrot+△Hvib+RT
where E0 is the calculated total electronic energy, ZPE stands for
zero-point energy, DHtrans, ...

12楼: Originally posted by gongxd325 at 2012-06-13 11:09:35
是的，Sum of electronic and thermal Enthalpies中，electronic部分是E0+ZPE，thermal Enthalpies部分是△Htrans+△Hrot+△Hvib+RT...