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note
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The molecule is oriented to maximize the smallest distance between periodic replicas. Computations with a cubic unit cell of 40 au show that the calculated structures are independent of the spatial periodicity in the computation.
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BLYP: exchange functional of Becke, A. D. Phys. Rev. A 1988, 38, 3098; correlation functional of Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785 (LYP). B3LYP: exchange approximation of Becke, A. D. J. Chem. Phys. 1993, 98, 1372; correlation functional of LYP.
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LYP
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BLYP: exchange functional of Becke, A. D. Phys. Rev. A 1988, 38, 3098; correlation functional of Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785 (LYP). B3LYP: exchange approximation of Becke, A. D. J. Chem. Phys. 1993, 98, 1372; correlation functional of LYP.
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correlation functional of LYP
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BLYP: exchange functional of Becke, A. D. Phys. Rev. A 1988, 38, 3098; correlation functional of Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785 (LYP). B3LYP: exchange approximation of Becke, A. D. J. Chem. Phys. 1993, 98, 1372; correlation functional of LYP.
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The basis set was a double-ζ Gaussian basis with polarization functions
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0344386290
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note
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The distances refer to the trans-trans isomer. The cis-trans isomer displays a very similar asymmetry, as can be seen in Table 7.
-
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41
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0344817952
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note
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In ref 12 we attributed this asymmetry to the O19-H distance, but it is also observed in the phenol molecule.
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