Dataset for publication: &quot;Comparative Study of n-C5 Bond Dissociation Energies and H-Atom Abstraction via H for Alkane, Alcohol, Methyl Ether, Nitroso, Nitro, Nitrite, and Nitrate&quot;

Döntgen, Malte; Heufer, Karl Alexander

doi:10.18154/RWTH-2024-07161

Dataset for publication: "Comparative Study of n-C5 Bond Dissociation Energies and H-Atom Abstraction via H for Alkane, Alcohol, Methyl Ether, Nitroso, Nitro, Nitrite, and Nitrate"

Döntgen, Malte^RWTH* ; Heufer, Karl Alexander^RWTH*

2024

Online
DOI: 10.18154/RWTH-2024-07161
URL: https://publications.rwth-aachen.de/record/990135/files/DataPublication.zip
URL: https://publications.rwth-aachen.de/record/990135/files/Guide_to_quantum_mechanical_data.pdf

Einrichtungen

Lehrstuhl für Hochdruck-Gasdynamik (415510)

Inhaltliche Beschreibung (Schlagwörter)
Energetic materials (frei) ; Functional Group Screening (frei) ; H-Atom Abstraction (frei) ; Bond Dissociation Energies (frei)

Kurzfassung
The Dataset contains the key results of all quantum mechanical calculations carried out for n-C5 alkane, alcohol, methyl ester, nitroso, nitro, nitrite, and nitrate. 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 DLPNO-CCSD(T) level of theory using the cc-pVXZ and aug-cc-pVXZ basis sets, with X = D, T, Q. In addition, the G4 enthalpy at 298K is provided. 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.4c05309). The dataset is structured into subfolders for the individual functional groups, in which the individual .json files are labeled by the corresponding SMILES for stable compounds or the transition state index.

OpenAccess:
ZIP
PDF
(additional files)