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33645902669
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note
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The smaller split valence shell 3-21G basis set was used in the GIAO calculations to study the effect of basis set size and correlation energy (see Figure 9).
-
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38
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33645945423
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note
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B3LYP: Becke's three parameter hybrid functional with the LeeYang-Parr correlation functional. BPW91: Becke's exchange functional with Perdew and Wang's correlation functional. Both models include local and nonlocal terms in the functionals.
-
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40
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33645920821
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We could not find any experimental data providing ideal C-N distances with respect to .T-overlap and hybridization.
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We could not find any experimental data providing ideal C-N distances with respect to .T-overlap and hybridization.
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42
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85087228568
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2ν nonplanar structure does not correspond to a global minimum at the levels of theory used in this work.
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