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-1. Free energy was obtained at 298.15 K and 1 atm by conversion of the zero-point-corrected electronic energies with the thermal energy corrections based on the calculated structural and vibrational frequency data.
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-1. Free energy was obtained at 298.15 K and 1 atm by conversion of the zero-point-corrected electronic energies with the thermal energy corrections based on the calculated structural and vibrational frequency data.
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31
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34047245046
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Wiberg indices are electronic parameters related to the electron density between atoms. They can be obtained from a natural population analysis and provide an indication of the bond strength
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(b) Wiberg indices are electronic parameters related to the electron density between atoms. They can be obtained from a natural population analysis and provide an indication of the bond strength.
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32
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34047246086
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An equivalent mechanism (Ea, 13 kcal mol-1) was obtained for the metallotropic shift in the less stable conformer, B. The corresponding profile is presented as Supporting Information Figure S1
-
-1) was obtained for the metallotropic shift in the less stable conformer, B. The corresponding profile is presented as Supporting Information (Figure S1).
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34
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34047248646
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CP labeling).
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CP labeling).
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