Reference data for isolated 2'-aminoacetophenone and acetophenone
收藏DataCite Commons2024-10-28 更新2025-04-16 收录
下载链接：
https://amsacta.unibo.it/id/eprint/7977
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资源简介：
The dataset includes numerical data from computational simulations and free-jet absorption millimeter-wave spectroscopy measurements, carried out to determine the methyl internal rotation barrier of 2'-aminoacetophenone and acetophenone. The following information is provided: (i) quantum mechanical calculations at the MP2/aug-cc-pVTZ and the B3LYP-D3(BJ)/Def2-TZVP level for both the 2'-aminoacetophenone and acetophenone molecules (ii) input and output files for the fitting of the experimental rotational transition lines of 2'-aminoacetophenone performed with the XIAM code.
提供机构：
University of Bologna
创建时间：
2024-10-28
