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@MISC{Dntgen:1003416,
      author       = {Döntgen, Malte and Wildenberg, Alina and Heufer, Karl
                      Alexander},
      title        = {{D}ataset for publication: "{L}aser {A}bsorption {S}hock
                      {T}ube {S}tudy of {C}1 to {C}4 n-{A}lkyl {F}ormate
                      {P}yrolysis"},
      reportid     = {RWTH-2025-01043},
      year         = {2026},
      abstract     = {The Dataset contains the data of shock tube experiments for
                      pyrolysis of methyl, ethyl, n-propyl, and n-butyl formate.
                      Additionally, neat formic acid and neat water shock tube
                      experiments are included. All experiments are for target
                      conditions in the temperature range from 1200 to 1500K and
                      for a pressure of 5 bar. The Dataset moreover contains the
                      data of the corresponding laser absorption measurements in
                      the 1720 to 1770 cm-1 infrared range. In addition to these
                      experimental data, the Dataset contains data used for
                      computing the pyrolysis-dominating ethyl, n-propyl, and
                      n-butyl formate dissociation reaction rate coefficients.
                      This data comprises minimum energy structures, harmonic
                      frequencies, one-dimensional hindered rotor profiles for
                      anharmonic torsional modes, ass 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 is provided as human- and machine-readable .json
                      files and contain all information necessary for
                      post-processing. For the shock tube data, overview .json
                      files provide the key meta data and where to find the
                      corresponding detailed .json files.Details on the
                      experimental methodology can be found in the journal
                      publication: https://doi.org/10.1002/kin.70035},
      cin          = {415510},
      cid          = {$I:(DE-82)415510_20190928$},
      pnm          = {DFG project G:(GEPRIS)390919832 - EXC 2186: Das Fuel
                      Science Center – Adaptive Umwandlungssysteme für
                      erneuerbare Energie- und Kohlenstoffquellen (390919832) /
                      DFG project G:(GEPRIS)467725635 - Automatisierte Vorhersage
                      der Pyrolyse Chemischer Bindungen (467725635)},
      pid          = {G:(GEPRIS)390919832 / G:(GEPRIS)467725635},
      typ          = {PUB:(DE-HGF)32},
      doi          = {10.18154/RWTH-2025-01043},
      url          = {https://publications.rwth-aachen.de/record/1003416},
}