. 2021 Aug 12;60(45):24080–24088. doi: 10.1002/anie.202108997

Table 1.

Comparison of CAM‐B3LYP and M06‐2X ground state geometries against the B3LYP one.^[a]

Species	RMSD(CAM‐B3LYP)	RMSD (M06‐2X)
c‐P6	0.05	0.04
c‐P6⁴⁺	0.66	0.20
c‐P6⁶⁺	0.22	0.21
c‐P6¹²⁺	0.04	0.04
TS c‐P6⁶⁺	0.06	0.07

[a] All root mean square deviations (RMSD) ^[26] are given with respect to the B3LYP minimum. TS c‐P6⁶⁺ corresponds to the transition state of c‐P6⁶⁺ connecting two energy minima (see Figure 2).