Calculated phonon dispersion data without LO–TO splitting for C12H17ClN4OS·HCl·H2O crystals
Published: 30 November 2023| Version 1 | DOI: 10.17632/wbpht4w9vf.1
Contributor:
Masae TakahashiDescription
Output file of phonon dispersion for C12H17ClN4OS·HCl·H2O crystals calculated using CASTEP code
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Steps to reproduce
Phonon dispersion was obtained by solid-state first-principles calculations incorporating relativistic effects and dispersion corrections using the CASTEP code (ver. 2018).
Categories
Quantum Chemical Calculations