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.