. 2024 Feb 20;26(11):8734–8747. doi: 10.1039/d4cp00281d

The molar magnetic susceptibilities of Yb^III(CH(SiMe₃)₂)₃ (in 10⁻⁸ m³ mol⁻¹) at 300 K from ab initio calculations.

	χ ^L	χ ^L	χ ^L	χ ^S	χ ^S	χ ^S	χ _x	χ _y	χ _z	χ _iso	χ _iso T	Δχ_ax
SO-CASSCF	2.23	2.26	17.56	0.82	0.83	5.87	3.05	3.09	23.43	9.85	2.37	20.36
SO-CASPT2	1.63	1.91	17.69	0.63	0.73	5.94	2.26	2.63	23.63	9.50	2.29^a	21.19

SQUID value = 2.57 in CGS unit.

The molar magnetic susceptibilities of YbIII(CH(SiMe3)2)3 (in 10−8 m3 mol−1) at 300 K from ab initio calculations.