VROA spectra in solvent.
收藏DataONE2022-03-27 更新2024-06-08 收录
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资源简介：
This dataset includes the output files from Gaussian16 calculations including solvent effects through the usage of the C-PCM framework. Gas-phase geometries are labeled as GP+PCM, while the re-optimized geometries have been labeled as PCM. All calculations employed B3LYP-D3(BJ) with the aug-cc-pVDZ and def2-SVPD basis sets.
创建时间：
2023-11-08
