Calculation outputs for Lattice thermal conductivity of TiS2, ZrS2, and HfS2 : Periodic trends studied by dispersion-corrected hybrid density functional methods The datasets contain results of quantum-chemical calculations implemented by CRYSTAL14 code (PBE0 hybrid functional and TZVP basis set) for the TiS2, ZrS2 and HfS2. The CRYSTAL outputs presented are third order force calculations needed for lattice thermal conductivity computing. Due to the large number of single calculations, the outputs for each compound are placed in separate dataset.

2019