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The disagreement between our calculations and the experimental value is 0.3 eV. Our PBC calculations performed on polymer 2 have shown that replacing a methyl group with an ethyl group increases the band gap by 0.1 eV. The remaining 0.2 eV is in the order of common errors for B3LYP/6-31G(d) estimated HOMO-LUMO gaps.
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71
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0037197928
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(a) Brédas, J. L.; Calbert, J. P.; da Silva, D. A.; Cornil, J. Proc. Nalt. Acad. Sci. U.S.A. 2002, 99, 5804.
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Brédas, J.L.1
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Da Silva, D.A.3
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(b) Cornil, J.; Beljonne, D.; Calbert, J. P.; Brédas, J. L. Adv. Mater. 2001, 13, 1053.
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Adv. Mater.
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Cornil, J.1
Beljonne, D.2
Calbert, J.P.3
Brédas, J.L.4
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Hutchison, G. R.; Rainer, M. A.; Marks, T. J. J. Am. Chem. Soc. 2005, 127, 2339.
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Hutchison, G.R.1
Rainer, M.A.2
Marks, T.J.3
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