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ÔõôÀí½âÕâ¾ä»°£¿It is unclear the solvation regime (equilibrium/nonequilibrium)
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It is unclear the solvation regime (equilibrium/nonequilibrium) which was exploited to obtain PCM values. Also, it is unclear whether all the structures were optimized in PCM or not. More details must be given. ÇëÎÊ´ó¼Ò£¬µÚÒ»¾ä»°ÊÇÎÊPCMµÄÇ»³¤ÊÇÆ½ºâ״̬ÏµĻ¹ÊÇ·ÇÆ½ºâϵÄÂð£¿PCMµü´ú³öÀ´µÄÓ¦¸ÃÊÇÊýÖµÓ¦¸ÃÊÇÎÈ̬Ҳ¾ÍÊÇÆ½ºâ״̬ϵİɣ¿Ð»Ð» |
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