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The standard deviations for the interaction energies with respect to the benchmark CCSD(T) values calculated using the homodesmic reaction are found to be slightly better than those obtained using the ortho-para method; see Table S2 in the Supporting Information.
-
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74
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33744494178
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note
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See Table S3 in the Supporting Information for further details on the NPA charges and electron densities at the bond critical points.
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75
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note
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Geometrical details of PhSe-Y are tabulated in Table S4 in the Supporting Information.
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33744496673
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note
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Geometrical details at the MP2/6-31G* level are provided in Table S5 in the Supporting Information.
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note
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See Table S6 in the Supporting Information for second-order perturbative stabilization energy values obtained at the NBO/MP2/cc-pVDZ//MP2/6-31G* level.
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note
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See Table S7 and Figures S3 and S4 in the Supporting Information.
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bcp for systems 5-8.
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