Data of the article "Theoretical investigation on the fluorescent sensing mechanism for recognizing formaldehyde: the TDDFT calculation and excited-state nonadiabatic dynamics"

The data related to the article "Theoretical investigation on the fluorescent sensing mechanism for recognizing formaldehyde: the TDDFT calculation and excited-state nonadiabatic dynamics" was published in the journal of Chinese Physics B. It contains few datasets, figures mentioned in the text, which is described below:The structural coordinates and electronic energy (unit is a.u. )of minimum energy crossing points (MECP) between the singlet and triplet states were presented in here. In addition, The calculated intrinsic reaction coordinates graphs of transition-state structures origined from each reactions and the builded potential energy curves of proton transfer in the ground and excited states were obtained in here.

本数据集关联发表于"Chinese Physics B（中国物理B）"的论文《用于识别甲醛的荧光传感机制理论研究：含时密度泛函理论（Time-Dependent Density Functional Theory, TDDFT）计算与激发态非绝热动力学》。该数据集包含论文正文中提及的少量数据集与图表，具体内容如下：此处收录了单重态与三重态间最低能量交叉点（Minimum Energy Crossing Point, MECP）的结构坐标与电子能量（单位：原子单位（a.u.））；此外，还包含各反应过渡态结构的内禀反应坐标计算图谱，以及基态与激发态下质子转移的势能曲线。