3a-4 in thf with three amines as PT mechanism, TS1 (Sn2), Def2-TZVPP, G = -922.753680, DG = 32.0
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Gaussian 16 (C01) calculation. G = -922.765838 @339K. DG = 32.3 kcal/mol @ 339K.
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2022-10-19
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Gaussian 16 (C01) calculation. G = -922.765838 @339K. DG = 32.3 kcal/mol @ 339K.