Table 5. Predicted ¹³C Isotropic Shieldings for the C5 Carbon in Each of the Testosterone Polymorphs.

	α form				β form
	molecule u		molecule v
	shift	error	shift	error	shift	error
experiment	170.64		172.09		173.75
PBE0
two-body Fragment	177.87	7.23	178.32	6.23	182.29	8.54
cluster	175.98	5.34	176.90	4.81	182.33	8.58
cluster/fragment	176.24	5.60	176.95	4.86	182.08	8.33
PBE
two-body fragment	180.62	9.98	180.93	8.84	185.20	11.45
GIPAW	181.69	11.05	183.09	11.00	181.11	7.36