Table 2. Calculated Adiabatic Excitation Energies (eV) Using CIS and Δ-HF in Comparison with Experimental Values.

		6-311G		6-311++G(d,p)
sys	exp.	CIS	Δ-HF	CIS	Δ-HF
BH	2.87	3.03	1.64	2.89	1.50
BF	6.34	6.49	4.39	6.54	4.51
SiO	5.31	5.23	2.90	6.09	3.74
CO	8.07	8.01	6.36	8.74	7.00
N2	8.59	8.65	7.25	9.45	8.06
ScO	2.04	2.30	1.60	2.07	2.05
BeH	2.48	2.78	2.64	2.76	2.64
AsF	3.19	3.83	3.57	3.76	3.44
NH	3.70	4.05	3.79	4.18	3.84
CrF	1.01	1.15	0.98	0.99	0.60
CuH	2.91	3.97	1.70	3.93	1.42
Li2	1.74	2.11	0.96	2.10	0.92
Mg2	3.23	3.59	2.69	3.34	2.46
PH2	2.27	2.33	2.20	2.68	2.38
CH2S	2.03	1.99	0.58	2.71	0.90
C2H2	5.23	4.68	4.07	4.49	3.71
C2H2O2	2.72	3.24	3.12	3.56	3.30
HCP	4.31	3.46	3.03	3.59	2.95
HCN	6.48	5.54	4.88	5.95	4.78
C3H4O	3.21	4.36	1.29	4.58	1.67
CH2O	3.49	3.99	1.51	4.10	1.66
CCl2	2.14	2.08	0.69	2.40	1.07
SiF2	5.34	5.69	3.97	5.96	4.09
MAE		0.41	1.07	0.55	0.97
RMSE		0.52	1.27	0.63	1.13