cis/trans isomeric 1,6-Diphenylhexatrienes (DPH) optimized structures.
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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
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Zenodo创建时间：
2024-05-23
