Calculated phonon dispersion data with LO–TO splitting for C12H17ClN4OS·HCl·H2O crystals

Published: 30 November 2023| Version 1 | DOI: 10.17632/fgfztw822s.1
Contributor:
Masae Takahashi

Description

Output file of phonon dispersion with LO–TO splitting for C12H17ClN4OS·HCl·H2O crystals calculated using CASTEP code

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Steps to reproduce

Phonon dispersion with LO–TO splitting was obtained by solid-state first-principles calculations incorporating relativistic effects and dispersion corrections using the CASTEP code (ver. 2018).

Categories

Quantum Chemical Calculations

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