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note
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Inclusion of two additional orbitals corresponding to the OH oxygen π-type lone pairs did not improve the wave functions (i.e., >1.99 occupancies) for planar species.
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19
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7544234427
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note
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The carbon atoms are consecutively numbered along the chain; thus, C2 and C3 are the ethylenic carbons. Adopted conformations of the carbonyl and hydroxyl groups (see Fig. 1) are based on the most stable geometries of MA⊃ and FA" predicted by our preliminary Hartree-Fock and density functional calculations.
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