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Challacombe, M.49
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Wong, M.W.53
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Head-Gordon, M.55
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75
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0038330372
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note
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B3LYP/6-31+G(d) energies are cited in the text throughout, unless otherwise noted, because they generally are in good accord with the computationally more intensive B3LYP/6-311+G(2df,2pd) and CCSD(T)/6-311+G(3df,2p) results.
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76
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0038668921
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note
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-1 and would not result in a change in the deuterium content.
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77
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0842341771
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Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
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Stewart, J.J.P.4
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78
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0037654714
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note
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-1 activation that has been found for OMP in refs 25 and 27.
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79
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0038668940
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note
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--vinyl carbon distance was kept the same as in the 1-methylorotates, and the fluoride ion bisected the N1-C6-C5 bond angle and was placed in the plane defined by these three atoms.
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80
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0035805488
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