Energies of the every stationary point on the minimum energy paths (MEP) for the reaction (1) are improved by UQCISD(T,FULL) single-point energy correction.
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释义
并对反应(1)采用UQCISD(t, full) 方法,对反应最小能量途径(MEP)上的驻点能量进行了单点修正。
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