“As it is well known that the real entropic cost under catalytic conditions is not properly reproduced by using computed gas-phase free energies, proper correction schemes have to adopted。For example, the formation of the RC adduct in Figure 1a is very likelycalculated to be endothermic due this effect.”
气相自由能计算不能反映出熵的影响，为什么？应采用一些修正， 如何修正呢？ 该图中RC复合物能量较单体的反应物能量之和还要高， 如何解释？
万分感谢！