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20344381912
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note
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4 is artificial, because it is energetically more stable than the Ci symmetric at all levels of theory.
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25
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0011083499
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ij is the Fock matrix element between the σ and σ* orbitals. Theory can be found in: Reed, A.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899. Results can be found in Table 4S of the Supporting Information.
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20344393736
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note
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