Dataset for "Anharmonic infrared spectra of cationic pyrene and superhydrogenated derivatives"
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资源简介：
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
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Zenodo创建时间：
2025-04-16
