. Author manuscript; available in PMC: 2015 Oct 15.

Published in final edited form as: J Chem Phys. 2013 Jun 21;138(23):234303. doi: 10.1063/1.4810863

TABLE IV.

Isotropic hyperfine coupling constants (A_iso) of the phenyl radical (in Gauss).

	C^ipso	C^ortho	C^meta	C^para	H^ortho	H^meta	H^para
B3LYP/SNSD	140.09	4.47	16.66	−2.70	17.56	5.58	2.11
B3LYP/SNSD - vib. corr. 0 K	+0.04	−0.36	+0.39	−0.28	+0.71	+0.25	+0.29
B3LYP/SNSD - vib. corr. 298 K	−0.02	−0.36	+0.38	−0.28	+0.70	+0.24	+0.28
CCSD(T)/EPR-II	131.95	6.79	12.47	2.01	14.74	8.03	−0.74
CCSD(T)/EPR-III	125.14	8.56	10.93	3.23	14.12	8.69	−1.33
CCSD(T)/ET3^a	123.55	8.49	10.85	3.09	14.40	8.87	−1.37
CCSDT/EPR-II - correction	+3.09	−4.00	+4.14	−4.13	+2.15	−2.31	+2.25
Best estimate^b	126.64	4.49	14.99	−1.04	16.55	6.56	0.88
Best estimate + vib. corr.^c	126.62	4.13	15.37	−1.32	17.25	6.80	1.16
Experiment					17.4(1)	5.9(1)	1.9(1)

ET3 means aug-cc-pCVTZ on C and aug-cc-pVQZ-et3 con H. See text.

CCSD(T)/ET3 results incorporating the correction due to full treatment of triples at the CCSDT/EPR-II level.

Best-estimated results incorporating the DFT vibrational correction at 298 K.