Calculated frequency data of C12H17ClN4OS·HCl·H2O crystals

Published: 30 November 2023| Version 1 | DOI: 10.17632/2k452x328h.1
Contributor:
Masae Takahashi

Description

Output file of calculated vibrational frequencies of C12H17ClN4OS·HCl·H2O crystals using CASTEP code.

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Steps to reproduce

The vibrational frequency data were obtained with solid-state first-principles calculations incorporating relativistic effects and dispersion corrections using CASTEP code (ver. 2018).

Categories

Quantum Chemical Calculations

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