2026-10-10T19:29:53Z https://www.scidb.cn/oai

10.57760/sciencedb.j00113.00038 2023-04-07T10:21:20Z

2023-04-07 Data of the article "Theoretical investigation on the fluorescent sensing mechanism for recognizing formaldehyde: the TDDFT calculation and excited-state nonadiabatic dynamics" doi:10.57760/sciencedb.j00113.00038 en 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. Proton transfer; Twisting intramolecular charge transfer; Intersystem crossing; Fluorescent probe 杨云帆 杨璐佳 马凤才 李永庆 邱岳 PUBLIC https://creativecommons.org/publicdomain/zero/1.0/ dataset http://www.doi.org/http://dx.doi.org/10.1088/1674-1056/ac80af Science Data Bank