Table 2.

Magnetic-shielding distance for ¹³C organic crystals.

Carbohydrates
Theory	Fulla b, b	Principala c, c	Isotropicd	${\sigma }_{11}^{}$d	${\sigma }_{22}^{}$d	${\sigma }_{33}^{}$d	Orientationa e, e
B3LYP∕6-31G(d)	3.44	2.57	2.85	3.85	2.77	4.09	1.30
PBE∕6-31G(d)	3.51	2.67	2.85	4.03	2.98	4.11	1.36
PBE1∕6-31G(d)	3.14	2.34	2.54	3.66	2.48	3.56	1.29
PBE1∕6-311G	3.55	2.61	2.83	3.34	2.70	4.89	1.46
KT3∕6-31G(d)	3.31	2.52	2.67	4.00	2.69	3.66	1.35
KT3∕6-311G(d,p)	3.81	2.90	3.09	3.87	2.94	5.18	1.44
GIPAW PBE∕Finef	2.59	1.74	2.26	2.47	2.03	3.30	0.92
GIPAW PBE∕Finef g, g	1.88	1.24	0.91	2.04	1.59	1.67	1.33
Aromatic
Theory	Fulla b, b	Principala c, c	Isotropicd	${\sigma }_{11}^{}$d	${\sigma }_{22}^{}$d	${\sigma }_{33}^{}$d	Orientationa e, e
B3LYP∕6-31G(d)	3.05	2.22	1.56	2.99	3.33	3.56	1.87
PBE∕6-31G(d)	3.02	2.13	1.54	2.71	3.16	3.67	1.90
PBE1∕6-31G(d)	2.97	2.10	1.57	2.88	3.00	3.39	1.87
PBE1∕6-311G	3.62	2.96	1.58	5.12	4.37	3.80	1.92
KT3∕6-31G(d)	2.85	2.04	1.37	2.76	3.12	3.33	1.80
KT3∕6-311G(d,p)	3.62	2.88	1.21	4.58	5.45	3.59	1.93
GIPAW PBE∕Finef	3.04	2.27	1.25	3.03	4.27	3.49	1.73
GIPAW PBE∕Finef g, g	3.05	1.85	0.89	2.58	4.07	1.90	2.29

^aThe magnetic-shielding distance (Ref. ²²) is reported in ppm.

^bFull considers the distance for the complete six-parameter tensor.

^cPrincipal reports the distance for the three principal components by assuming identical orientation.

^dA RMSD reported in ppm.

^eThe orientation distance is estimated by taking the root of the squared difference between full and principal.

^fSee text for definition of Fine settings.

^gGeometry optimization performed on neutron diffraction atomic coordinates. Unit cell parameters held constant.