Table 3. Total Energies and Absolute Energy Deviations from Reference Data (in au) Calculated for Molecules at the PBE Level Using Three Different h Values^a.

	lMAX	h	E	|ΔE|	Reference
H2	4	0.10	–1.16666517	3.5 × 10–5
		0.07	–1.16668483	1.5 × 10–5
		0.05	–1.16670022	6.0 × 10–8	–1.16670016
LiH	4	0.10	–8.04731512	3.6 × 10–5
		0.07	–8.04740301	5.1 × 10–5
		0.05	–8.04734292	9.0 × 10–6	–8.04735195
BH	4	0.10	–25.24162080	9.8 × 10–5
		0.07	–25.24150547	2.8 × 10–5
		0.05	–25.24149493	2.8 × 10–5	–25.24152300
H2O	4	0.10	–76.38848643	3.5 × 10–5
		0.07	–76.38862009	9.9 × 10–5
		0.05	–76.38856690	4.5 × 10–5	–76.38852144
CH4	5	0.10	–40.46792421	1.9 × 10–4
		0.07	–40.46819020	8.1 × 10–5
		0.05	–40.46819293	8.4 × 10–5	–40.46810927

^aThe reference energies are taken from ref (5).