Table 2. ZFS Parameters D and E/D for All Rotamers of P0, P1, and 1–3^a.

		RO-BP86		experimental
		D (%)	E/D	|D| (%)	|E/D|
P0	A/B	–0.070(21)/–0.071(79)	0.329/0.324	0.111	0.270
P1	A/B	–0.067(42)/–0.068(27)	0.209/0.206	0.098	0.194
	Cb/D	–0.068(27)/–0.080(4)	0.206/0.125
1	A/B	–0.071(5)/–0.081(3)	0.085/0.062	0.092(63)	0.185
	C/D	–0.048(56)/–0.048(36)	0.292/0.208	0.111(37)	0.117
2	A/B	–0.070(20)/–0.070(13)	0.100/0.100	0.090(62)	0.089
	C/D	–0.050(41)/–0.049(26)	0.280/0.286	0.100(38)	0.240
3	A/B	–0.039(20)/–0.039(17)	0.128/0.179	0.074	0.216
	C/D	–0.031(36)/–0.031(27)	–0.226/0.226

^aD parameter is given in cm^–1. Calculated RO-BP86% are taken on the optimized triplet-state geometries considering the energy difference between the rotamers (A/B/C/D) according to a Boltzmann population at 298.15 K and are reported in parentheses in the D column.

^bFor P1, with two thienyl rings, the B and C rotamers are equal.