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49
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The LANL2DZ basis set for W was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy.
-
(b) The LANL2DZ basis set for W was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy.
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50
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34948829253
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eq.
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eq.
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34948890664
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obs, which depends only on dΔA/dt, remains independent of [L] even in the presence of a nonzero baseline.
-
obs, which depends only on dΔA/dt, remains independent of [L] even in the presence of a nonzero baseline.
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53
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34948893583
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We thank one of the reviewers of the manuscript for bringing this point to our attention.
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We thank one of the reviewers of the manuscript for bringing this point to our attention.
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66
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34948837467
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5(2,5-DHF) was sufficiently high that we were able to place only a lower limit on its value and, hence, were not able to calculate ΔH° and ΔS° for the equilibrium.
-
5(2,5-DHF) was sufficiently high that we were able to place only a lower limit on its value and, hence, were not able to calculate ΔH° and ΔS° for the equilibrium.
-
-
-
-
69
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34948841623
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While the DFT calculations appear to give fairly reliable structural information, they are not sufficiently accurate to give unambiguous energetic information about the various M(CO)5(L) complexes. As shown in Table 4, the uncertainties in the calculated energetics of different systems are of similar magnitude to the differences between them, and in some cases, changing the basis set or functional can change the predicted value of ΔG° from negative to positive
-
5(L) complexes. As shown in Table 4, the uncertainties in the calculated energetics of different systems are of similar magnitude to the differences between them, and in some cases, changing the basis set or functional can change the predicted value of ΔG° from negative to positive.
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