Ionization potentials (IPs) of DIP and trolox (Tox).
收藏Figshare2015-12-02 更新2026-04-29 收录
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Parameters have been computed using B3LYP/6-31G(d)//AM1 method without and with solvent (water) effect. The molecular geometries were first optimized in gas phase then the solvent effect has been estimated in the frame of Onsager model to calculate the single-point energy. aRelative to 184.09 kcal/ mol for phenol in the same basis set.
创建时间：
2015-12-02
