. 2021 Jan 5;17(2):860–878. doi: 10.1021/acs.jctc.0c01077

Table 3. Combined FNO and NAF Truncation Errors (in kJ/mol) Including all MP2-Based Corrections for the Reaction Energies of the AW and the NWH Test Sets Using 10^–5 FNO and 5 × 10^–2 NAF Thresholds.

test set	basis^a	MAE	MAX	RMS
AW	cc-pVDZ	0.75	2.85	1.02
	cc-pVTZ	0.19	0.75	0.24
	cc-pVQZ	0.18	0.67	0.24
	CBS(D,T)	0.41	1.93	0.55
	CBS(T,Q)	0.30	1.18	0.41
NWH	cc-pVTZ	0.10	0.37	0.14

CBS(X,X+1) denotes results obtained with the basis set extrapolation using the cc-pVXZ and cc-pV(X+1)Z basis sets.

Table 3. Combined FNO and NAF Truncation Errors (in kJ/mol) Including all MP2-Based Corrections for the Reaction Energies of the AW and the NWH Test Sets Using 10–5 FNO and 5 × 10–2 NAF Thresholds.