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Showing 1 to 1 of 1 for “"High Accurate Computation"”.
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Accurate Calculations of Molecular Properties with Explicitly Correlated Methods
… developed in our group for the treatment of high-spin open-shell molecules (J. Zhang and E. F. Valeev, J. Chem. Theory Comput., 2012, 8, 3175.), is also documented. Its performance is assessed for accurate prediction of chemical reactivity. The reference data include reaction barrier heights, …