TABLE 2.

Proton affinity (left column) and gas-phase basicity (right column) error analysis for B3LYP functional with various dunning basis sets. All quantities are in kcal/mol. Error metrics are maximum error (MAXE), root-mean-squared error (RMSE), mean unsigned error (MUE), and mean signed error (MSE).

	cc-pVTZ		cc-pVQZ		cc-pV5Z		aug-cc-pVTZ		aug-cc-pVQZ
MAXE	22.7	22.7	13.6	13.7	5.1	5.1	−3.7	−3.7	−3.5	−3.5
RMSE	5.6	5.4	3.1	2.9	1.7	1.8	1.5	1.7	1.4	1.6
MUE	4.2	4.0	2.0	1.9	1.2	1.3	1.3	1.5	1.1	1.3
MSE	4.2	4.0	1.9	1.6	0.6	0.3	−0.6	−0.9	−0.4	−0.6