. 2020 Feb 24;124(12):2380–2397. doi: 10.1021/acs.jpca.9b10880

Table 3. Statistical Analysis of Deviations in Relative Energies of Hückel–Möbius Interconversions between ICE-CI and CCSD(T) Methods for Different Orbital Active Spaces (in kcal mol^–1)^a.

	(12,12)	(18,18)	(24,24)	(30,30)
RMSD	0.15	0.14	0.13	0.21
MUE	0.10	0.10	0.09	0.16
MaxD	0.28	0.30	0.32	0.50

MaxD represents the maximum deviation.

Table 3. Statistical Analysis of Deviations in Relative Energies of Hückel–Möbius Interconversions between ICE-CI and CCSD(T) Methods for Different Orbital Active Spaces (in kcal mol–1)a.