Dataset for publication: &quot;Reactions of Chemically Activated Oxosilanol Formed via SiO2 + H2&quot;

Döntgen, Malte

doi:10.18154/RWTH-2026-04812

Dataset for publication: "Reactions of Chemically Activated Oxosilanol Formed via SiO2 + H2"

2026

Online
DOI: 10.18154/RWTH-2026-04812
URL: https://publications.rwth-aachen.de/record/1035016/files/DataPublication.zip
URL: https://publications.rwth-aachen.de/record/1035016/files/Guide.pdf

Einrichtungen

Lehrstuhl für Hochdruck-Gasdynamik (415510)

Kurzfassung
The Dataset contains the key results of all quantum mechanical calculations carried out for oxosilanol. This data comprises the minimum energy structure, the harmonic frequencies of the internal degrees of freedom of that structure, the corresponding normal modes, and one-dimensional relaxed hindered rotor profiles for anharmonic bond torsional modes, all at the B3LYP-D3BJ/def2-TZVP level of theory. Moreover, it comprises the single point energies obtained at the CCSD(T) and DLPNO-CCSD(T) levels of theory using the cc-pVXZ basis sets, with X = D, T, Q. The metadata and raw data is provided as human- and machine-readable .json file for each stable and transition state structure considered in the corresponding publication (https://doi.org/10.1016/j.proci.2026.106454).

OpenAccess:
ZIP
PDF
(additional files)