HFEs of the molecules in the validation set: comparison between experimental and calculated values using the GROMOS 54a7 parameter set.

The outlier 2-nitrophenol described by:*parameters used for other nitro-containing compounds, and#parameters derived to match the experimental HFE.Experimental HFEs are taken from refs. [21], [48]–[50].

针对异常值2-硝基苯酚（2-nitrophenol），其参数设置分为两类：一类直接沿用其他含硝基化合物的参数，另一类为推导得到以匹配实验HFE的专属参数。实验HFE数据取自文献[21]、[48]–[50]。