Table 2. DFT- and CCSD-calculated through-space J-couplings (Hz) and FC contributions to the total J-coupling in the smallest models of compound (–)-(M,R,R)-3 (depicted in Fig. 3). All calculations were performed with the IGLO-III basis set.

Coupling	Method	Model-C	Model-D	Experiment
TSC 1–1′	DFT(B3LYP)	0.66	0.68	0.61
FC 1–1′	DFT(B3LYP)	0.61	0.68
FC 1–1′	DFT(PP86)	0.51	0.54
FC 1–1′	CCSD	0.46	0.50