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17
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0041867558
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note
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2 = 0.1704 (I > 2s(I)), and GOF = 1.211.
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18
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33845279558
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Gaussian 98, Revision A.5
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
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Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
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Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
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
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
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20
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0042368500
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note
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2 = 0.0942 (I > 2s(I)), and GOF = 1.106.
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21
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0041366798
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note
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For the more detailed discussion, see ref 8c.
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22
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0041867557
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note
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In comparison, the spin density on C1 is -0.051; C3, -0.056; C4, 0.100; C4a, 0.124; C9a, 0.095.
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