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Yoshizawa, K.1
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Yamaguchi, K.1
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Hosokoshi, Y.1
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Katori, H.A.7
Goto, T.8
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10
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84890150714
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maXus Computer Program for the Solution and Refinement of Crystal Structures, Nonius, The Netherlands; MacScience, Japan; The University of Glasgow, Glasgow, UK
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S. Mackay, C. J. Gilmore, C. Edwards, N. Stewart and K. Shankland, maXus Computer Program for the Solution and Refinement of Crystal Structures, Nonius, The Netherlands; MacScience, Japan; The University of Glasgow, Glasgow, UK, 1999
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Mackay, S.1
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14
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84890148149
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Gaussian 98, Rev. A.3, Gaussian Inc., Pittsburgh, PA, Carbon-bonded hydrogen atoms were placed at positions on the parent atom that were calculated using the riding algorithm within maXus ( ref. 6 )
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian 98, Rev. A.3, Gaussian Inc., Pittsburgh, PA, 1998
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Frisch, M.J.1
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Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
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Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
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more..
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18
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0003403658
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in, M. Lahti, ed., Marcel-Dekker, New York, 573-600 For the cc-pVDZ basis set, see
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Veciana, J.1
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Deumal, M.3
Cirujeda, J.4
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19
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3843146349
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for comparison of methodologies to compute spin density populations in nitronylnitroxides, see
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Woon, D.E.1
Dunning Jr., T.H.2
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20
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0029472202
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All triplet computations were run with UB3LYP wavefunctionals, triplet state multiplicity. Singlet computations were run with UB3LYP, GUESS = MIX, using the triplet state UB3LYP orbitals as a starting guess. The result is a highly spin contaminated, mixed spin 'singlet state'. However, previous work has shown this to be a useful estimate for singlet biradical computations. See
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J. J. Novoa F. Mota J. Veciana J. Cirujeda Mol. Cryst. Liq. Cryst. 1995 271 79
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22
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0033449808
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also:, in, K. B. Lipkowitz and D. B. Boyd, ed., John Wiley & Sons, Inc., New York, 13, 1-97
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Bally, T.1
Borden, W.T.2
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