Table 5. CE-B3LYP interaction energies and J _AB exchange couplings for the nine radical pairs in p-(methylthio)phenyl nitro­nyl nitroxide considered by Deumal et al. (2004 ▸). CE-B3LYP energies and exchange couplings were computed for three crystal geometries at 10 (CSD refcode YUJNEW12), 114 (YUJNEW11) and 298 K [YUJNEW, with H atoms added using Mercury (Macrae et al., 2008 ▸)].

Centroid distances in Å, interaction energies in kJ mol⁻¹ and exchange couplings in cm⁻¹. Estimated uncertainties are ∼1 kJ mol⁻¹ in E _tot and ∼0.02 cm⁻¹ for J _AB.

Radical pair	Centroid distances (10, 114, 298 K)	E tot (10 K)	E tot (114 K)	E tot (298 K)	J AB (10 K)	J AB (114 K)	J AB (298 K)
d1	4.62, 4.67, 4.74	−59	−58	−54	+0.22	+0.11	+0.24
d2	7.86, 7.88, 7.92	−16	−16	−16	+0.07	+0.07	+0.09
d3	8.60, 8.63, 8.52	−20	−20	−21	−0.02	−0.02	−0.11
d4	9.96, 10.00, 10.14	−14	−14	−13	†	†	‡
d5	10.85, 10.95, 11.23	−6	−5	−6	†	†	‡
d6	11.61, 11.67, 11.84	−8	−8	−3	+0.08	+0.07	+0.02
d7	10.62, 10.65, 10.65	−1	−1	−1	†	†	‡
d8	11.19, 11.22, 11.28	−6	−6	−6	†	†	‡
d9	13.49, 13.56, 13.53	−8	−8	−8	†	†	‡

^†|J _AB| ≤ 10⁻² according to Deumal et al. (2004 ▸).

^‡Not reported by Deumal et al. (2004 ▸); presumably small.