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(a) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
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0038023807
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note
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Strictly speaking the wave functions used in the analysis correspond to the Kohn-Sham Slater determinants describing the noninteracting reference systems and not the real, interacting species. However, for all practical purposes these wave functions can be analyzed like regular wave functions in conventional ab initio calculations.
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30
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0038700279
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note
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The index E on the numbering of the stationary points stands for ethene.
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31
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0038700281
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The C-C distance in free ethane amounts to 1.348 Å
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The C-C distance in free ethane amounts to 1.348 Å.
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0038023801
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