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The dipole moments for DMSA are as follows: HF (10.7 D), MP2 (10.7 D), B3LYP (9.7 D); for GB: HF (12.4 D), MP2 (12.5 D), B3LYP (11.6 D). To the best of our knowledge, the only available experimental value of dipole moment for GB (see ref 19b) showed agreement with MP2 calculations. For comparison of different theories and different basis sets, please see Table S1 in Supporting Information
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The dipole moments for DMSA are as follows: HF (10.7 D), MP2 (10.7 D), B3LYP (9.7 D); for GB: HF (12.4 D), MP2 (12.5 D), B3LYP (11.6 D). To the best of our knowledge, the only available experimental value of dipole moment for GB (see ref 19b) showed agreement with MP2 calculations. For comparison of different theories and different basis sets, please see Table S1 in Supporting Information.
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