Table 2.

DFT-calculated magnetic shielding tensor eigenvalues^a.

Comp ound #	Experime ntal δexpt (ppm)	Calcula ted σiso (ppm)	Calculated Eigenvalues of σ Tensor (ppm)			Comp ound #	Experime ntal δexpt (ppm)	Calcula ted σiso (ppm)	Calculated Eigenvalues of σ Tensor (ppm)
			σ 11	σ 22	σ 33				σ 11	σ 22	σ 33
1	9.3	16.2038	0.4808	12.1384	35.9921	29	10.5	14.7437	−2.2778	10.6398	35.8693
5	9.5	16.0227	−1.2043	13.6568	35.6157	30	10.5	14.6886	−2.2636	10.5792	35.7502
8	7.8	17.1329	2.2819	13.9533	35.1636	31	9	15.997	−0.2876	11.4971	36.7814
10	8.5	16.9089	1.323	13.0403	36.3633	32	9.3	15.9252	−0.5822	11.4293	36.9286
11	8.5	17.1395	1.5375	13.252	36.6291	33	9	16.0212	−0.3169	11.4669	36.9138
12	9	16.2287	0.5605	12.3987	35.727	34	10.5	14.5844	−1.5549	10.0415	35.2665
13	9.5	15.9459	0.1462	12.1827	35.5087	35	9.5	15.7453	−0.3596	11.0767	36.5187
14	10.3	14.5067	−1.2327	10.6195	34.1272	36	12	12.7743	−4.0108	8.1399	34.1938
16	9.5	16.0617	0.4413	11.8401	35.9038	37	4.8	19.5947	5.5884	19.8844	33.3112
17	9.5	16.2315	0.5923	11.9141	36.1882	38	6.3	19.2678	8.6763	16.5069	32.6201
18	9.3	16.3844	0.6166	12.3844	36.1522	39	7.3	17.3947	4.7723	14.0667	33.3452
19	9.5	15.8398	0.1995	11.7274	35.5964	40	7.8	17.2646	5.9718	13.1947	32.6273
20	9.5	14.2329	−2.586	9.6492	35.6356	41	9.3	14.9339	0.453	16.1734	28.1751
21	9	15.1533	−1.1004	10.5572	36.0031	42	8.3	17.2294	1.583	13.3957	36.7262
22	9.3	14.7672	−1.5376	10.0058	35.8334	43	9.8	15.7588	0.0198	11.6624	35.5943
23	9.5	15.9625	−0.2561	11.4693	36.6743	44	9.5	15.0626	−1.6707	9.5312	37.3272
24	9.3	15.9855	−1.0153	10.9574	38.0145	A1	4.8	19.2877	5.1759	19.3325	33.3546
25	9.5	15.7426	−0.5874	11.2319	36.5834	A2	4.8	20.1646	7.8186	18.7743	33.9011
26	10.3	15.3213	−1.2752	10.823	36.4161	A3	7.3	17.7833	5.6766	14.7227	32.9506
27	10.5	15.364	−1.3911	10.8233	36.6599	A4	7	17.6648	5.0759	14.5602	33.3584
28	10.8	15.3306	−1.7147	10.5758	37.1307

^aB3LYP/TZVPP/SMD.