Calculation outputs for Electronic and Vibrational Properties of TiS2, ZrS2, and HfS2 by hybrid DFT methods
Beskrivning
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
Visa merPubliceringsår
2018
Typ av data
Upphovspersoner
Department of Chemistry and Materials Science
Antti Karttunen 
Nina Glebko - Upphovsperson
NOMAD - Utgivare
Projekt
Övriga uppgifter
Vetenskapsområden
Kemi; Teknisk kemi, kemisk processteknik
Språk
Öppen tillgång
Öppet