Calculation outputs for Electronic and Vibrational Properties of TiS2, ZrS2, and HfS2 by hybrid DFT methods

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Description

The dataset contains files from quantum-chemical calculations implemented by CRYSTAL14 and CRYSTAL17 code (PBE0 hybrid functional and TZVP basis set). Input parameters of the calculations can be found at the beginning of the CRYSTAL output files. In particular, CRYSTAL output files are given for the following properties: 1) geometry 2) vibrational frequency(IR/Raman) 3) suprecells force calculations for phonon dispersion and for the following structures: 1. TiS2 2. ZrS2 3. HfS2
Saatavilla18 joulukuuta 2018

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Henkilöt

Tutkimusyksiköt

ID: 30440446