Data Set "Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI"
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https://zenodo.org/record/7328311
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资源简介：
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.
创建时间：
2022-11-17
