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we used the following constants: molecules/mol, 1 J 4.184 cal; R = 1.9872156 cal mol K ; h = 6.6260755 J s; 1 cm = 0.0028591439 kcal mol ; 1 hartree = 627.50955 kcal mol ; 1 bohr = 0.529177249 Å.

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