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Single point calculation at MPWB1K level using the basis sets 6-31+G(d,p) for H, C, N, O, P and LANL2DZ for Ru on the top of PBE/DNP, DSPP optimised geometries. Calculations performed using Gaussian 03 code.
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(b) Single point calculation at MPWB1K level using the basis sets 6-31+G(d,p) for H, C, N, O, P and LANL2DZ for Ru on the top of PBE/DNP, DSPP optimised geometries. Calculations performed using Gaussian 03 code.
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Calculations performed at PBE/DNP level of theory for the hydrogen transfer acetone/i-propyl alcohol reaction catalysed by model trans-Ru(H)2(diphosphine)(diamine) catalysts. The structure of the optimized transition states can be found in Table 5
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2(diphosphine)(diamine) catalysts. The structure of the optimized transition states can be found in Table 5.
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59
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42449095227
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Correlation based on low temperature neutron diffraction data. Steiner. T.; Majerz, I.; Wilson, C. C. Angew. Chem., Int. Ed. 2001, 40, 2651.
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Correlation based on low temperature neutron diffraction data. Steiner. T.; Majerz, I.; Wilson, C. C. Angew. Chem., Int. Ed. 2001, 40, 2651.
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