标题: M06-2X v B3LYP, 弥散函数的问题 [打印本页] 作者Author: qpzsu 时间: 2018-12-2 20:54 标题: M06-2X v B3LYP, 弥散函数的问题 各位老师：
大家好，我做普通有机分子正离子化的裂解计算，审稿人提了两个问题：
1. Why was only B3LYP used in the DFT calculations? There is a wealth of published data that suggests that the Minnesota functions of Truhlar, especially M06-2X (which is available in Gaussian 09 and Gaussian 16) are much better for calculations of the reaction energetics for these types of processes, especially with transition states? How do the authors know how accurate the calculations are? Without trying another functional or model, it seems that they have stopped because the calculations support the experimental result.
2. I could ask the same question when it comes to the lack of diffuse functions. What is the rationale for leaving them out? This is not an overly large molecule or set of fragment ions, so computational cost should not be a major issue.