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40
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34250215470
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note
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The unequal distribution of electron density over the two benzo groups of each tropNH moiety of the ligand is also observed in the energetically lower lying orbitals which are involved in the metal to ligand backbonding (for details see the Supporting Information).
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41
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33746217395
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Maire P., Anandaram S., Büttner T., Harmer J., Gromov I., Rüegger H., Breher F., Schweiger A., and Grützmacher H. Angew. Chem., Int. Ed. Engl. 45 (2006) 3265
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Maire, P.1
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Breher, F.7
Schweiger, A.8
Grützmacher, H.9
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42
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0003845334
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Theoretical Chemistry Group, University of Karlsruhe
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Ahlrichs R., Bär M., Baron H.-P., Bauernschmitt R., Böcker S., Ehrig M., Eichkorn K., Elliott S., Furche F., Haase F., Häser M., Hättig C., Horn H., Huber C., Huniar U., Kattannek M., Köhn A., Kölmel C., Kollwitz M., May K., Ochsenfeld C., Öhm H., Schäfer A., Schneider U., Treutler O., Tsereteli K., Unterreiner B., von Arnim M., Weigend F., Weis P., and Weiss H. Turbomole Version 5 (2002), Theoretical Chemistry Group, University of Karlsruhe
-
(2002)
Turbomole Version 5
-
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Ahlrichs, R.1
Bär, M.2
Baron, H.-P.3
Bauernschmitt, R.4
Böcker, S.5
Ehrig, M.6
Eichkorn, K.7
Elliott, S.8
Furche, F.9
Haase, F.10
Häser, M.11
Hättig, C.12
Horn, H.13
Huber, C.14
Huniar, U.15
Kattannek, M.16
Köhn, A.17
Kölmel, C.18
Kollwitz, M.19
May, K.20
Ochsenfeld, C.21
Öhm, H.22
Schäfer, A.23
Schneider, U.24
Treutler, O.25
Tsereteli, K.26
Unterreiner, B.27
von Arnim, M.28
Weigend, F.29
Weis, P.30
Weiss, H.31
more..
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44
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34250216905
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Turbomole basisset library, Turbomole Version 5, see a.
-
-
-
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46
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11744322674
-
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Andrae D., Haeussermann U., Dolg M., Stoll H., and Preuss H. Theor. Chim. Acta 77 (1990) 123
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Theor. Chim. Acta
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Andrae, D.1
Haeussermann, U.2
Dolg, M.3
Stoll, H.4
Preuss, H.5
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48
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34250217620
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PQS version 2.4, 2001, Parallel Quantum Solutions, Fayetteville, Arkansas, USA (the Baker optimizer is available separately from PQS upon request).
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55
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34250198844
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All calculations were performed using the Turbomole functional "b3-lyp", which is not identical to the Gaussian "B3LYP" functional.
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56
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0001368303
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Lead reference for calculation of g-tensor (Zeeman interactions) parameters:
-
Lead reference for calculation of g-tensor (Zeeman interactions) parameters:. van Lenthe E., van der Avoird A., and S Wormer P.E. J. Chem. Phys. 107 (1997) 2488
-
(1997)
J. Chem. Phys.
, vol.107
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-
van Lenthe, E.1
van der Avoird, A.2
S Wormer, P.E.3
-
57
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0000092151
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Lead reference for calculation of A-tensor (Nuclear magnetic dipole hyperfine interactions) parameters:
-
Lead reference for calculation of A-tensor (Nuclear magnetic dipole hyperfine interactions) parameters:. van Lenthe E., van der Avoird A., and Wormer P.E.S. J. Chem. Phys. 108 (1998) 4783
-
(1998)
J. Chem. Phys.
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van Lenthe, E.1
van der Avoird, A.2
Wormer, P.E.S.3
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