Published April 16, 2025 | Version v1
Dataset Open

Dataset for "Anharmonic infrared spectra of cationic pyrene and superhydrogenated derivatives"

Creators

  • 1. ROR icon Hainan University
  • 2. ROR icon Aarhus University
  • 3. University of Edinburgh
  • 4. ROR icon Radboud University Nijmegen
  • 5. Radboud University

Description

This dataset contains the relevant data for reproducing figures in the work titled "Anharmonic infrared spectra of cationic pyrene and superhydrogenated derivatives". It is organized in those folders.

  • `experiment`: IRMPD spectra from experiments (first column for wavenumber, second column for intensity)
  • `harmonic`: harmonic spectra with both DFT and MLIP
  • `md`: temperature dependent IR spectra from MLMD simulations
  • `model`: well trained MLIP model files
  • `structure`: molecule structures for all simulation work

Files

Files (14.7 MB)

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md5:b5212d6698b2114d0d48dbd316dc9cf6
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