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Dataset for "Theoretical Unimolecular Decomposition Kinetics of Dimethyl, Diethyl, and Ethyl Methyl Carbonates and Their Fluorinated Counterparts"
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2026
Online
DOI: 10.18154/RWTH-2026-10548
URL: https://publications.rwth-aachen.de/record/1046487/files/DataPublications.zip
URL: https://publications.rwth-aachen.de/record/1046487/files/Guide.pdf
Einrichtungen
Projekte
Kurzfassung
The Dataset contains the key results of all quantum mechanical calculations carried out for dimethyl, diethyl, ethyl methyl carbonates and their fluorinated counterparts. 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 B97M-V/cc-pVTZ level of theory. Moreover, it comprises the single point energies obtained at the DLPNO-CCSD(T) level of theory using the cc-pVXZ and aug-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/10.1021/acs.jpca.6c05854). The dataset is structured into subfolders for the individual compounds and reference species for CBH calculations. In the folder the individual .json files are labeled by the corresponding SMILES for stable compounds or the transition state index.
OpenAccess:
ZIP
PDF
(additional files)
Dokumenttyp
Dataset
Format
online
Sprache
English
Interne Identnummern
RWTH-2026-10548
Datensatz-ID: 1046487
Beteiligte Länder
Germany
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