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14
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32644445205
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note
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1H couplings were not resolved but were used to fit the line shape.
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15
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32644437125
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note
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For all structures the value of the C2PC6 angle is very close to the value of the C5PC6 angle.
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16
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32644440664
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note
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C7,s ≅ -0.30.
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19
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34247478548
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Cossi, M.19
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Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
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Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
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Nanayakkara, A.47
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Chen, W.52
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Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
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