Equilibrium constants for isotopic exchange reactions calculated using the MNDO SCF-MO method are reported. The values are similar to those obtained using ab initio SCF-MO theory, but require very much less computational time. Calculations for several solution-phase equilibria are in good agreement with experiment.
S. Gabbay and H. S. Rzepa, J. Chem. Soc., Faraday Trans. 2, 1982, 78, 671 DOI: 10.1039/F29827800671
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