cis/trans isomeric 1,6-Diphenylhexatrienes (DPH) optimized structures.

Optimized structures and frequencies in the ground and first excited state for the six possible isomers of 1,6-Diphenylhexatriene (DPH) optimized at PBE0/def2TZVP level of theory with Gaussian16. all-trans - ttt B - tct C - ctt D - cct E - ctc F - ccc本数据集包含通过高斯16（Gaussian16）程序，在PBE0/def2TZVP理论级别下优化得到的1,6-二苯基己三烯（1,6-Diphenylhexatriene, DPH）六种可能异构体的基态与第一激发态优化结构及振动频率。六种异构体对应关系如下： 全反式（all-trans）- ttt B - tct C - ctt D - cct E - ctc F - ccc