Evolution of as a function of (full line) and the corresponding linear regression (dashed line) (see text for details).
Evolution of as a function of (full line) and the corresponding linear regression (dashed line).
Calculated values of (in a.u.) for He, Be, and Ar, using six different densities.
Correlation energies and relative variations of atoms belonging to the first two rows of the Periodic Table (hartree).
Mean absolute error (MAE) (kcal/mol) and maximum absolute errors (Max) (kcal/mol) for the atomization energies of the two G2 sets.
Mean absolute errors (and absolute maximal deviations) for the bond lengths of the G2-32 and G2-M sets.
Mean absolute errors (and mean signed errors) for the activation barriers of some elementary transformations (in kcal/mol) [basis set: ]. H trans., hydrogen transfer; HA trans., heavy atom transfer; nucl. sub., nuclear substitution; Uni. and asso., unimolecular and association; and PT, proton transfer.
Deviations of hydrogen bond lengths (Å) and dissociation energies (kcal/mol) for some hydrogen-bonded complexes. The aug-cc-pVQZ basis set is used in all the cases.
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