. 2018 Jul 17;122(31):17865–17881. doi: 10.1021/acs.jpcc.8b05123

Table 6. DFT Calculations of the ³⁵Cl and ²⁵Mg Quadrupole Parameters for MgCl₂(110)–TiCl₄, at the B3LYP-D2/pob-TZVP Level.

species	atom	³⁵Cl C_Q (MHz)	η	atom	²⁵Mg C_Q (MHz)	η
B3LYP-D2/TZVP	Cl_surf-1	8.9	0.6	Mg-1	2.05	0.7
	Cl_surf-2	8.9	0.6	Mg-2	2.05	0.7
	Cl-1	17.8	0.1
	Cl-2	17.8	0.1
	Cl-3	21.1	0.8
	Cl-4	21.1	0.8

Table 6. DFT Calculations of the 35Cl and 25Mg Quadrupole Parameters for MgCl2(110)–TiCl4, at the B3LYP-D2/pob-TZVP Level.