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0034583250
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Hoffmann, M. A.; Bergsträsser, U.; Regitz, M. Pure Appl. Chem. 2000, 72, 1769.
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(2000)
Pure Appl. Chem.
, vol.72
, pp. 1769
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Hoffmann, M.A.1
Bergsträsser, U.2
Regitz, M.3
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77
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77749292696
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For economic reasons compounds bearing tert-butyl substituents were optimized and the zero point energy and thermal corrections were obtained at the B3LYP/6-31+G* level of theory, while accurate electronic energies were computed using the LCCSD(T)/6-311G** method.
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For economic reasons compounds bearing tert-butyl substituents were optimized and the zero point energy and thermal corrections were obtained at the B3LYP/6-31+G* level of theory, while accurate electronic energies were computed using the LCCSD(T)/6-311G** method.
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