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more..
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35
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70349778508
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Mo-CDA distances (A) calculated for 4Å: Mol-S1 2.533, Mo2-S1 3.332, Mol-P2 2.467, Mol-P5 2.469, Mol-S3 2.487, Mol-S4 2.488; Mo2-P2 2.424, Mo2-P5 2.430, Mo2-S3 2.524, Mo2-S4 2.528.
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Mo-CDA distances (A) calculated for 4Å: Mol-S1 2.533, Mo2-S1 3.332, Mol-P2 2.467, Mol-P5 2.469, Mol-S3 2.487, Mol-S4 2.488; Mo2-P2 2.424, Mo2-P5 2.430, Mo2-S3 2.524, Mo2-S4 2.528.
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38
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70349766749
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Hartree-Fock and gauge-independent atomic orbital (GIAO) methods on geometries optimized with DFT/B3LYP. Mixed basis sets 6-31 +G(2d,p) (P, S, C, H) and 3-21G* (Mo, absent from the former split valence diffuse and polarized basis set).
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Hartree-Fock and gauge-independent atomic orbital (GIAO) methods on geometries optimized with DFT/B3LYP. Mixed basis sets 6-31 +G(2d,p) (P, S, C, H) and 3-21G* (Mo, absent from the former split valence diffuse and polarized basis set).
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46
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70349780445
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Unpublished results.
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Unpublished results.
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