Table 2. Principal Components for the HFC A of [Lu(OAr*)₃]⁻ and Isotropic HFC A of [TbPc₂]⁻ at Various Levels of theory^{38,39,117,149} and Comparison with Experimental Results (expt.)^181,182a.

		[Lu(OAr*)3]−			[TbPc2]−
method		Axx	Ayy	Azz	A
TPSS	SR	3192	3192	3148	190
cTPSS	SO	3190	3190	3153	375
ωB97X-D	SR	3489	3489	3456	136
ωB97X-D	SO	3464	3464	3448	488
TMHF	SR	3225	3225	3171	293
cTMHF	SO	3208	3208	3161	526
Expt.		3500	3500	3400	519

^aHFC is given in MHz. SR and SO denote scalar and spin–orbit relativistic results (x2c-TZVPall-2c/x2c-SVPall-2c basis), respectively.