Supplementary data and representative scripts for multiscale modeling of NMR spectroscopy in aqueous alkali fluoride solutions

This data publication provides raw data, processed data, dataframes, and representative scripts to support our recent work on NMR spectroscopy of aqueous alkali fluoride solutions. The repository contains both experimental NMR spectroscopy data and multiscale modeling data for 23Na and 19F in sodium fluoride (NaF) solutions, as well as 19F data for other Group I alkali metal fluorides (LiF, KF, RbF, and CsF). A comprehensive collection of raw and processed experimental data for NaF and TMAF NMR measurements is included in the file Experimental_NMR_data_NaF.zip (see the enclosed README.txt file for more information). This repository also contains all cluster geometries and a comprehensive set of dataframes for quantum chemical NMR shielding tensors, radial distribution functions, and ion-pair speciation calculations. Representative scripts in Python and Perl are provided for data analysis and processing. The data and scripts presented here support the findings reported in the associated publication, "NMR Spectroscopy and Multiscale Modeling Shed Light on Ion-Solvent Interactions and Ion Pairing in Aqueous NaF Solutions." A subsequent publication, currently in preparation, extends this work to other Group I alkali metal fluorides.