Data Set "Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI"
收藏数据链接：
官方服务：
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.
提供机构：
Zenodo创建时间：
2022-11-16
