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In energy with CCC bond angle

Figure 15-21. TD/BP86/cc-pVDZ energies at CIS geometries of 1,4-Bis(phenylethynyl)benzene (PEB) as a function of CCC angle. Inset the TTCT -state structure at the minimum energy along with the calculated vibrational frequencies (in cm-1) of the triple bonds. (From Ref. [40].)... Figure 15-21. TD/BP86/cc-pVDZ energies at CIS geometries of 1,4-Bis(phenylethynyl)benzene (PEB) as a function of CCC angle. Inset the TTCT -state structure at the minimum energy along with the calculated vibrational frequencies (in cm-1) of the triple bonds. (From Ref. [40].)...
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See also in sourсe #XX -- [ Pg.9 ]



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Bond angle energy

CCC bond angle

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