Dataset for Experimental and Computational Studies of [BxOyK]+ and BxOy Clusters
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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.
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Zenodo创建时间：
2026-06-23
