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zyr3365754

木虫 (著名写手)

[求助] 大家帮忙看看这个修改意见,谢谢!

小弟用ELF分析了团簇中原子之间的键的强弱,审稿人意见如下:
1. What will I really learn new from the ELF data compared to the bond analysis done before, beside that there is the strongest bond between the Si atoms.
大家帮忙分析一下审稿人的意思??
小弟在此谢过各位。

另外,还想问一下,自旋期望值能说明什么?意见如下:
2. I doubt, that the HOMO-LUMO gaps can be tell much about the stability, especially the open shell cases can have significant multi-reference character, which can be not determined with the DFT calculation. From figure 3 I get the impression that they used unrestricted DFT, can they please provide the spin expectation value to judge the quality of these calculations.  What do the authors mean with effective core potential for the HOMO-LUMO gap.
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