Table 1. Statistics Including Mean Errors (MEs), Mean Absolute Errors (MAEs), and Standard Deviations (STDs) for Different Auxiliary and Primary Basis Sets (ABS/PBS) Visualizing that the ADMM Error in ES Bond Lengths (pm), Angles (deg), and Dihedral Angles (deg) as well as in the First Adiabatic Excitation (E_ad), the First 10 Vertical Excitation (E_vert), and the First Fluorescence (E_fl) Energy (eV) Is Converged for Auxiliary Basis Sets of Triple-ζ Size.

	Bonds (pm)			Angles (deg)			Dihedrals (deg)
ABS/PBS	ME	MAE	STD	ME	MAE	STD	ME	MAE	STD
dzp/DZVP	1.31	1.31	0.55	–0.74	0.85	1.19	2.07	2.07	1.20
dzp/TZVP	1.37	1.37	0.57	–0.75	0.85	1.13	1.94	1.94	1.11
dzp/TZV2P	1.38	1.38	0.56	–0.73	0.83	1.18	2.05	2.05	1.23
tzp/TZVP	0.21	0.23	0.25	–0.11	0.21	0.35	0.07	0.34	0.54
tzp/TZV2P	0.25	0.26	0.24	–0.13	0.20	0.32	0.30	0.36	0.49
tz2p/TZV2P	0.21	0.22	0.26	–0.10	0.18	0.28	0.02	0.13	0.16

	Evert (eV)			Ead (eV)			Efl (eV)
ABS/PBS	ME	MAE	STD	ME	MAE	STD	ME	MAE	STD
dzp/DZVP	–0.064	0.095	0.117	–0.023	0.048	0.054	–0.055	0.080	0.074
dzp/TZVP	–0.058	0.091	0.109	–0.025	0.055	0.061	–0.057	0.083	0.075
dzp/TZV2P	–0.062	0.093	0.109	–0.028	0.054	0.058	–0.058	0.081	0.073
tzp/TZVP	–0.012	0.036	0.057	0.004	0.022	0.031	–0.002	0.022	0.030
tzp/TZV2P	–0.015	0.035	0.048	0.004	0.022	0.032	0.003	0.022	0.029
tz2p/TZV2P	–0.021	0.033	0.044	–0.004	0.016	0.022	–0.005	0.019	0.025