DFT calculations on reaction mechanisms in solution have always been the hot topic, especially for the transition-metal-catalyzed reactions. The calculation of solvation energy is adopted by either polarizable continuum model(PCM)...
DFT calculations of reaction mechanisms in solution have always been a hot topic, especially for transition-metalcatalyzed reactions, in which the traditional DFT-D3 method has been extensively employed. The overestimation of...
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