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60 molecule (2.66 eV) with those of aromatic molecules (-0.55, -0.007, 0.25, -2.45, and 0.42 eV for from benzene to pentacene, respectively). UHF calculated data by using AM1 technique (see text)
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60 molecule (2.66 eV) with those of aromatic molecules (-0.55, -0.007, 0.25, -2.45, and 0.42 eV for from benzene to pentacene, respectively). UHF calculated data by using AM1 technique (see text).
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4 is usually omitted since the relevant state energy is high
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33747709820
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Doubly occupied canonical molecular orbitals that describe paired electrons are omitted [31]
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33747641395
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max + 1)
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max + 1).
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33747652040
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Application of the above semi-empirical technique is not crucial for the study from a conceptual viewpoint. Only its highly effective computational facilities has favored the choice. Spin-polarized DFT techniques work in similar situations absolutely analogously [42, 43], however their rather modest computational efficiency seriously prevents one from carrying out an extended computational experiment which involves multiple studying of large systems at different spin multiplicity
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Application of the above semi-empirical technique is not crucial for the study from a conceptual viewpoint. Only its highly effective computational facilities has favored the choice. Spin-polarized DFT techniques work in similar situations absolutely analogously [42, 43], however their rather modest computational efficiency seriously prevents one from carrying out an extended computational experiment which involves multiple studying of large systems at different spin multiplicity.
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33747714316
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A is the heat of formation for atom A. All values are calculated within the same computational session
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A is the heat of formation for atom A. All values are calculated within the same computational session.
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33747647240
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The disclosed feature has forced us to check the tendency for a series of aromatic hydrocarbons. Calculations have convincingly shown the strengthening of the effect when going from naphthalene to pentacene for both carbon and silicon species. The results will be partially discussed in the next Section
-
The disclosed feature has forced us to check the tendency for a series of aromatic hydrocarbons. Calculations have convincingly shown the strengthening of the effect when going from naphthalene to pentacene for both carbon and silicon species. The results will be partially discussed in the next Section.
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