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sduzhaoyyang

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应助: 3 (幼儿园)
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注册: 2011-01-15
专业: 理论环境化学

【答案】应助回帖

个人觉得还是方法问题，你可以选一个小分子比较一下理论和实验值，看计算溶剂化能的方法对不对。或许是delta Gs 没找对。而且我认为大基组下算单点能，对于溶剂化能的计算没有帮助。因为溶剂化能的很多参数都是在特定的基组下测试出来的。Gaussian 03 算溶剂化能还是有问题的。

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