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0013379369
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note
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CH = 189 Hz, HCCCH).
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22
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0013373252
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note
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Monoclinic, C2/c, dark red, a = 16.819(3) Å, b = 13.426(2) Å, c = 10.997(2) Å, β = 101.04(2)°, T = 293 K, Z = 4, R = 0.0435, GOF = 1.079.
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0001510524
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SBK denotes the effective core potential basis set of Stevens et al. [Stevens, W. J., et al. Can. J. Chem. 1992, 70, 612], where the C and Cl were augmented with a d polarization function. The basis set was double-ζ quality for H, C, and Cl but larger for Ta {(7s. 7p, 5d)/[4s, 4p, 3d]}.
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84893169025
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33745044263
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2 geometry is the MCSCF(5,4)/ cc-pVDZ minimum. Significant nonintegral occupation numbers for some MOs demonstrated the need for MCSCF. The intrinsic reaction coordinate (IRC) was performed at the MCSCF(5,4)/cc-pVDZ level.
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