期刊
QUIMICA NOVA
卷 34, 期 5, 页码 868-873出版社
SOC BRASILEIRA QUIMICA
DOI: 10.1590/S0100-40422011000500024
关键词
ONIOM; proton and electron affinities; composite methods
COMPUTATIONAL VALIDATION OF COMPOSITE METHODS IN THE STUDY OF MOLECULAR PROPERTIES. Composite methods using ONIOM and different basis sets have been used to calculate proton and electron affinities for a set of alcohols at QCISD(T)/6-311++G(2df,p) level of theory. The study was carried out considering HF, MP2 and DFT (25 exchange correlation functional) methods. The calculation performed at ONIOM2(QCISD(T)/6-311++G(2df,p): HF/6-31G(d))//ONIOM2(O3LYP/6-31G(d):HF/6-31G(d)) resulted in the smallest average absolute deviation for AP and AE, 4,75 kJ/mol e 0,43 eV, respectively.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据