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For Tp*MoO(etp)2 the ethyl group attached to S(4) and for Tp*MoS-(pp)2 the propyl group attached to C(42) were found to be disordered. We arbitrarily used a single conformation of these complexes, with the expectation that disorder of this group is of little consequence to the SH parameters in comparison with the orientation of the six-membered ring to which it is attached. The structure of Tp*MoS(bdt) showed evidence of minor disorder. We used the structure with the occupancy factor of 0.975. The structure of Tp*MoS(cat) was also found to be disordered, and once again, we used the structure of the major component with occupancy factor 0.517. Hydrogen atoms for this complex were also added at standard bond angles and lengths
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2 the propyl group attached to C(42) were found to be disordered. We arbitrarily used a single conformation of these complexes, with the expectation that disorder of this group is of little consequence to the SH parameters in comparison with the orientation of the six-membered ring to which it is attached. The structure of Tp*MoS(bdt) showed evidence of minor disorder. We used the structure with the occupancy factor of 0.975. The structure of Tp*MoS(cat) was also found to be disordered, and once again, we used the structure of the major component with occupancy factor 0.517. Hydrogen atoms for this complex were also added at standard bond angles and lengths.
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Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119. The Mo atom used an uncontracted basis constructed "by inspection" in the ORCA program.
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25
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34247163979
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The SpecialGridIntAcc parameter in ORCA was set to 14, 7, 5, and 5 for the Mo, S, N, and O atoms, respectively.
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The SpecialGridIntAcc parameter in ORCA was set to 14, 7, 5, and 5 for the Mo, S, N, and O atoms, respectively.
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29
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4544335041
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The QRMO approach is suitable for pure functionals. The GGA virtual orbital energies, unlike those from Hartree-Fock and hybrid calculations (whose orbitals see N instead of N - 1 electrons), represent adequate zeroth-order approximations to the excitation energies and are thus suitable for inclusion in eq 4.
-
The QRMO approach is suitable for pure functionals. The GGA virtual orbital energies, unlike those from Hartree-Fock and hybrid calculations (whose orbitals "see" N instead of N - 1 electrons), represent adequate zeroth-order approximations to the excitation energies and are thus suitable for inclusion in eq 4.
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37
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0001328963
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