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RMSD (kcal/mol), for the DBH24 set of barrier heights, of double-hybrid functionals forms as a function of the percentages of MP2-type correlation (abscissa) and HF-type exchange (ordinate). Black dots indicate actual data points. Red squares indicate optima for specific subsets. The black line indicates the optimum `channel' for atomization energies. Becke88 GGA exchange, LYP GGA correlation, and the aug-pc3 basis set were used throughout.
From the Martin group, Organic Chemistry department. For more details see: http://dx.doi.org/10.1021/jp801805p. |
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Faculty of Chemistry, Weizmann
Institute of Science
Comments and Suggestions
to: Gershom Martin
Last Updated:
Thursday, 11-Dec-2008 14:11:23 IST