Quantum Chemistry on Interstellar Grains

Part of EU Open Research Repository
Published August 14, 2024 | Version v1
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Chondritic reactivity under H2-rich atmospheres: Formation of H2S. Computational Data.

Authors/Creators

  • 1. Universitat Autònoma de Barcelona

Description

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.

Files

Computational_Data_ChondriticReactivityUnderH2RichAtmospheresFormationOfH2S.zip

Files (2.5 MB)

Additional details

Funding

European Commission
QUANTUMGRAIN - Quantum Chemistry on Interstellar Grains 865657
European Commission
CHAOS - Computational Studies on Heterogeneous Astrocatalysis of Space-Abundant Transition Metals 101105235
UK Research and Innovation
Astrocatalysis: In Operando Studies Of Catalysis And Photocatalysis Of Space-abundant Transition Metals EP/W023024/1