RMSD (kcal/mol) for the W3 atomization energies data set 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. 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
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Last Updated: Thursday, 11-Dec-2008 14:04:05 IST