Dataset for Experimental and Computational Studies of [BxOyK]+ and BxOy Clusters

This repository contains the experimental and computational data for [BxOyK]+ and BxOy clusters. The experimental data include: Mass spectra for [BxOyK]+ and BxOy+ clusters. IRPD spectra for [BxOyK]+ clusters. The computational data include: Optimized geometries and relative energies of isomers of neutral BxOy clusters. Gaussian output files for [BxOyK]+ clusters. NAO calculations used for the AdNDP analysis of BxOy clusters. AdNDP orbitals (*.cub) and NAO output files of BxOy clusters obtained using B3LYP/Def2-SVP and PBE0/Def2-SVP. Gaussian output files used for charge analysis of [BxOyK]+ clusters. Additional AdNDP analyses for B3O4, B3O5, and B4O6 following the 'Lewis First' principle, in which localized oxygen lone-pair bondings are assigned rather than delocalized bonding.