cis/trans isomeric 1,6-Diphenylhexatrienes (DPH) optimized structures.
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https://zenodo.org/record/11268831
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资源简介：
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
创建时间：
2024-05-24
