HCN tetramerization on forsterite surfaces

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Dataset information

Country of origin
Updated
2025.11.06 00:00
Created
2025.01.01
Available languages
English
Keywords
DAMN, DFT, Silicates, Adenine
Quality scoring

Dataset description

This dataset contains all the structures involved in the tetramerization of HCN on the (120) forsterite surface, as described in Bancone at al. 2025. Gas-phase structures, together with those of adsorbed reacting species are reported with and without the presence of water molecules (see paper). All the structures are optimized at the PBEsol-D3 level of theory.
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2019
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