Chondritic reactivity under H2-rich atmospheres: Formation of H2S. Computational Data.
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https://zenodo.org/record/13322594
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资源简介：
This supporting material includes:
Cartesian coordinates of the PBE-optimized minima and transition states for the studied reactions, provided in both XYZ and CIF formats.
Examples of input and output files used with the CP2K package.
Vibrational analysis, including all calculated frequencies.
创建时间：
2024-08-16
