Published November 16, 2022
| Version v1
Dataset
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Data Set "Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI"
Description
This data set accompanies the publication "Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI"
It contains:
- xyz files of all considered molecular structures.
- Results data from the harmonic and anharmonic vibrational calculations.
- Data and code for calculating 2D-IR spectra.