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1
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0000975611
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5] has only one Ga atom in oxidation state +1, D. Loos, H. Schnöckel, D. Fenske, Angew. Chem. 1993, 105, 1124; Angew. Chem. Int. Ed. Engl. 1993, 32, 1059.
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2
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0030773159
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5] has only one Ga atom in oxidation state +1, D. Loos, H. Schnöckel, D. Fenske, Angew. Chem. 1993, 105, 1124; Angew. Chem. Int. Ed. Engl. 1993, 32, 1059.
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3
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5] has only one Ga atom in oxidation state +1, D. Loos, H. Schnöckel, D. Fenske, Angew. Chem. 1993, 105, 1124; Angew. Chem. Int. Ed. Engl. 1993, 32, 1059.
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4
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33745411388
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5] has only one Ga atom in oxidation state +1, D. Loos, H. Schnöckel, D. Fenske, Angew. Chem. 1993, 105, 1124; Angew. Chem. Int. Ed. Engl. 1993, 32, 1059.
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7
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C. Klemp, R. Köppe, E. Weckert, H. Schnöckel, Angew. Chem. 1999, 111, 1851; Angew. Chem. Int. Ed. 1999, 38, 1739.
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4544294916
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note
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2 for all observed reflections. Software used: ShelXS and ShelXtl (G. M. Sheldrick, Universität Göttingen). CCDC-228701 (2) contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/ conts/retrieving.html (or from the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB21EZ, UK; fax: (+44)1223-336-033; or deposit@ccdc.cam.ac.uk).
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b) Funktional BP86: A. D. Becke, Phys. Rev. A 1998, 38, 3098; J. P. Perdew, Phys. Rev. B 1996, 33, 8822;
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b) Funktional BP86: A. D. Becke, Phys. Rev. A 1998, 38, 3098; J. P. Perdew, Phys. Rev. B 1996, 33, 8822;
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Perdew, J.P.1
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3743098842
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c) RI-DFT: K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 242, 652; K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 1997, 97, 119.
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c) RI-DFT: K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 242, 652; K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 1997, 97, 119.
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1542356431
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12 units using the IPCM (isodensity polarizable continuum model). C and H atoms of THF are ignored (since they are not really in the "shell") so together with Br atoms, each 32 non-metal-atom shell was calculated, a) IPCM: J. B. Foresman, T. A. Keith, K. B. Wiberg, J. Snoonian, M. J. Frisch, J. Phys. Chem. 1996, 100, 16098;
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24
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Gaussian, Inc., Pittsburgh, PA
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b) Gaussian98 (Revision A.7), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 2001.
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Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
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
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Piskorz, P.39
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Fox, D.J.43
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Gonzalez, C.48
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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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