Table 4.

Calculated relative electronic energies E and g-values with different point groups for the [Cr(CO)₆]^•+ cation^a

	Exp.	D 3d	C 2h	D 4h	D 2h b	O h c
ΔE		0 (0.00)	26 (0.31)	136 (1.63)	71 (0.85)	410 (4.92)
$g_{\perp }$	2.185	2.173	2.177	2.434
$g_{\parallel }$	1.947	1.971	1.969	1.761
g iso d	2.106	2.106	2.108	2.210

^aElectronic energies were calculated with DLPNO-CCSD(T)/def2-TZVPP (E in cm⁻¹; kJ  mol⁻¹ in parentheses), structures were optimized with TPSSh-D3BJ/def2-TZVPP; the calculated (NEVPT2-SA-CAS-SCF/cc-pVTZ) anisotropic g-tensor components perpendicular ($g_{\perp }$) and parallel ($g_{\parallel }$) to the principal molecular axis as well as isotropic g-values for the minimum structures D_3d, C_2h and D_4h are compared to the experimental values (exp.)

^bTransition state structure connecting two equivalent D_3d symmetric structures

^cNot a stationary point

^dg_iso  =  (2*g_⊥  +  g_∥)/3