Theoretical predictions of spectral properties of multilayer boron nitride introduced by point defects

This dataset contains data for the manuscript "Theoretical predictions of spectral properties of multilayer boron nitride introduced by point defects".Selected point defects of boron nitride and various stacking types for di- and trilayers (plus one pentalayer) were studied by theoretical methods, like DFT and TD-DFT, as well as GFN2-xT and ZINDO within the finite-cluster approach.Optimized geometries, spectral data, and raw output files are provided. In addition, natural transition orbitals in the molden format are available.Please consult the README file for additional information (including the structure of the dataset and software recommended for opening files).