On the short and long phosphorescence lifetimes of aromatic carbonyls

<em>The datasets generated during the study of phosphorescence lifetimes of aromatic carbonyl compounds. </em> <br> <em>The molecules studied are:</em> <br> benzaldehyde (BA),<em> </em> 4-methylbenzaldehyde (MeBA), 4-methoxybenzaldehyde (MoBA), 4-dimethylaminobenzaldehyde (DMABA). <br> <em>The repository contains the Cartesian coordinate of stationary structures and the raw data of the NEA simulations of emission spectra. </em> <br> <em>The NEA phosphorescence method was implemented in Newton-X and is publicly available (</em>www.newtonx.org<em>).</em>

本数据集为芳香族羰基化合物磷光寿命研究过程中生成的相关数据。
本次研究涉及的分子包括：苯甲醛（benzaldehyde, BA）、4-甲基苯甲醛（4-methylbenzaldehyde, MeBA）、4-甲氧基苯甲醛（4-methoxybenzaldehyde, MoBA）以及4-二甲氨基苯甲醛（4-dimethylaminobenzaldehyde, DMABA）。
本数据集资源库包含驻点结构的笛卡尔坐标，以及发射光谱非绝热电子动力学（NEA）模拟的原始数据。
该NEA磷光方法已在Newton-X程序中实现并对外开放，访问网址为www.newtonx.org。