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more..
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15
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0038079657
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note
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The force fields from the other high level calculations do not differ significantly. This calculation preceded some of the others and it was convenient to proceed with the various quantities obtained with its use in ASYM40.
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18
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0037742158
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note
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ij is the number of distances.
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19
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0037742156
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Hencher, J. L.; Shen, Q.; Tuck, D. G. J. Am. Chem. Soc. 1976, 98, 899.
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Shen, Q.2
Tuck, D.G.3
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20
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0001403068
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Andreassen, A.L.2
Bauer, S.H.3
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21
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0037742157
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note
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Charges from higher levels of theory are available for OFBH, but not for hexafluorocyclobutene. Because it is the relative charges that make the comparisons meaningful, we used the results from the HF/6-31G(d) calculation.
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