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This collection includes the relaxed adsorption structures evaluated with VASP 5.4.4 (PBE-D3) of 38 small CHONS molecules on the (110) surface of rutile RuO2, IrO2, TiO2 and Ti(0001).

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-396

This dataset derived results are published in:

Manuscript title: Evaluating the transfer learning from metals to oxides with GAME-Net-Ox

DOI: 10.1039/D5DD00331H