Extended Data Fig. 1: Comparison between iSFAC modelling and computational methods.
From: Experimental determination of partial charges with electron diffraction
Most of the partial charges are either determined via a) electron density-based, b) electrostatic potential-based, or c) electronegativity-based approaches. (d) Pearson correlation coefficients of the individual experimental partial charge distributions in histidine with quantum-mechanical calculations using B3LYP or ωB97XD with the basis sets 6-31G, 6-311G, and def2-tzvp. Plot grouped into electron-density-based, electrostatic-potential-based, and electronegativity-based approaches, respectively. Dark red boxes ignore the contribution of protons, only modelling partial charges for non-hydrogen atoms. Green boxes represent complete iSFAC modelling of partial charges for both hydrogen and non-hydrogen atoms based on Eq (3). Orange boxes are based on the values as for the dark red boxes, amended by one average value for the partial charge of each hydrogen atoms. See Sec. 1.7 for an in-depth discussion.
