Calculation outputs for Electronic and Vibrational Properties of TiS2, ZrS2, and HfS2 by hybrid DFT methods
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
Show moreYear of publication
2018
Authors
Department of Chemistry and Materials Science
Antti Karttunen 
Nina Glebko - Creator
NOMAD - Publisher
Other information
Fields of science
Chemical sciences; Chemical engineering
Open access
Open
License
Creative Commons Attribution 4.0 International (CC BY 4.0)