HFEs of the molecules in the validation set: comparison between experimental and calculated values using the GROMOS 54a7 parameter set.
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https://figshare.com/articles/dataset/_HFEs_of_the_molecules_in_the_validation_set_comparison_between_experimental_and_calculated_values_using_the_GROMOS_54a7_parameter_set_/748541
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资源简介：
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].
创建时间：
2013-07-18
