. 2014 Aug 19;136(35):12323–12336. doi: 10.1021/ja505403j

Table 1. Hyperfine Coupling Tensor A, Dipolar Coupling Tensor T, and Quadrupole Tensor P for Fe^V–¹⁴N(nitride) Obtained from the Spin-Unrestricted PBE0-DFT and CASSCF Calculations^b Compared with Experimental ¹⁴N ENDOR Values^a.

	A₁	A₂	A₃	a_iso	T₁	T₂	T₃	P₁	P₂	P₃
¹⁴N DFT	–28.0	–19.6	1.2	–15.5	–12.5	–4.1	+16.7	–0.057	–0.067	0.124
¹⁴N DFT/3	–9.33	–6.5	+0.4	–5.2	–4.2	–1.4	+5.6	–0.019	–0.022	0.041
¹⁴N CAS	–	–	–	–^c	–4.26	–1.58	+5.84	0.10^d	0.14	–0.24
¹⁴N exp	–9.11	–6.84	–0.71	–5.55	–3.56	–1.29	+4.84	∼0	∼0	∼0

All values in units of MHz.

All calculations performed on DFT minimized geometry.

a_iso could not be accurately calculated by CASSCF methods due to severe convergence difficulties when including N 2s orbitals in the active space.

P₃ = 2[e²qQ/(4I(2I – 1)] MHz; η = (P₁ – P₂)/P₃ = 0.163.

Table 1. Hyperfine Coupling Tensor A, Dipolar Coupling Tensor T, and Quadrupole Tensor P for FeV–14N(nitride) Obtained from the Spin-Unrestricted PBE0-DFT and CASSCF Calculationsb Compared with Experimental 14N ENDOR Valuesa.