Adsorption of Neutral and Charged S-Bearing Species onto Olivine Nanoclusters
Description
The Supporting Material contains the cartesian coordinates of optimized minima and transition state for the reaction studied in the paper, in .xyz format, computed using ORCA code. The folders are relative to: structures of the first benchmark, optimized at 𝜔B97M-V/def2-TZVP level of theory; structures of the second benchmark, optimized at B3LYP-D3(BJ), 𝜔B97M-V and r2SCAN-3c levels of theory, plus NEB structures at 𝜔B97M-V level; adsorption of H2O, H2S, CO and CS on forsterite, cluster A and cluster B at 𝜔B97M-V/def2-TZVP level of theory: adsorption of the 9 S-bearing species on cluster C at 𝜔B97M-V/def2-TZVP level of theory.
Resources
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http://data.europa.eu/88u/dataset/oai-zenodo-org-8363882 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-8363882 |