Dataset for publication &quot;Theoretical Kinetics of Propargyl + Aromatics: Abstraction from and Addition to Benzene, Toluene, Naphthalene, and 2-Methyl-Naphthalene&quot;

Döntgen, Malte; Pratali Maffei, Luna; Pelucchi, Matteo; Heufer, Karl Alexander

doi:10.18154/RWTH-2026-08169

Dataset for publication "Theoretical Kinetics of Propargyl + Aromatics: Abstraction from and Addition to Benzene, Toluene, Naphthalene, and 2-Methyl-Naphthalene"

Döntgen, Malte^RWTH* ; Heufer, Karl Alexander^RWTH* ; Pelucchi, Matteo ; Pratali Maffei, Luna

2026

Online
DOI: 10.18154/RWTH-2026-08169
URL: https://publications.rwth-aachen.de/record/1040797/files/DataPublication.zip
URL: https://publications.rwth-aachen.de/record/1040797/files/Guide.pdf

Einrichtungen

Lehrstuhl für Hochdruck-Gasdynamik (415510)

Projekte

IDEA009 - Reaction Rate Rules for Benzyl Chemistry from First Principles using Automated Computing Schemes (EXS-IL-IDEA009) (EXS-IL-IDEA009)

Kurzfassung
The Dataset contains the data used for computing the H-atom abstraction and addition rate coefficients for Propargyl + Benzene, Toluene, Naphthalene, and 2-Methyl-Naphthalene. This data comprises minimum energy structures, harmonic frequencies, one-dimensional hindered rotor profiles for anharmonic 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 basis sets with X = D, T, Q. The metadata and raw data are provided as human- and machine-readable .json files and contain all information necessary for post-processing. Details on computational methodology can be found in the journal publication (https://doi.org/10.1016/j.proci.2026.106581).

OpenAccess:
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