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67650518354
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All calculations were carried out using the B3LYP hybrid density functional method. The lithium cuprate models and the lithium-free models were studied in the gas phase and with solvent (THF) polarity, respectively (see Supporting Information for details).
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All calculations were carried out using the B3LYP hybrid density functional method. The lithium cuprate models and the lithium-free models were studied in the gas phase and with solvent (THF) polarity, respectively (see Supporting Information for details).
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2O) on the lithium atoms gave essentially the same results (Supporting Information).
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2O) on the lithium atoms gave essentially the same results (Supporting Information).
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25
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67650545546
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We could also locate a syn-elimination TS, which was expectedly much less favored than the anti TS (Supporting Information).
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We could also locate a syn-elimination TS, which was expectedly much less favored than the anti TS (Supporting Information).
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