Table 4.

RMSDs and MUEs obtained with B3LYP-MM averaged over the six fitting experiments. Error bars represent standard deviations. (Training set: 1810 ± 6 data points; Test set: 605 ± 6 data points)

Basis Set	cp corra	MUE (kcal/mol)		RMSD(kcal/mol)
		Training set	Test set	Training set	Test set
LACVP*	no	0.45 ± 0.01	0.45 ± 0.02	0.70 ± 0.02	0.66 ± 0.05
	yes	0.48 ± 0.01	0.49 ± 0.01	0.72 ± 0.01	0.72 ± 0.03
aug-cc-pVDZ	no	0.37 ± 0.01	0.36 ± 0.01	0.51 ± 0.01	0.50 ± 0.02
	yes	0.34 ± 0.01	0.35 ± 0.01	0.49 ± 0.01	0.49 ± 0.02

^aWhether interaction energies were counterpoise corrected or not. Relative Conformational energies were never counterpoise corrected.