. 2019 Aug 9;30(10):1923–1933. doi: 10.1007/s13361-019-02251-1

Table 2.

Energies in kJ mol⁻¹ and Selected Interatomic Distances in Å for Axial and Equatorial Conformations of [(PyTACN)Fe(O)(Cl)]⁺ Complex, in the S = 2 and S = 1 Spin States

Conformation	Axial						Equatorial
Spin state	Quintet (⁵1_ax)			Triplet (³1_ax)			Quintet (⁵1_eq)			Triplet (³1_eq)
Solvent	Vacuum	DCM	H₂O	Vacuum	DCM	H₂O	Vacuum	DCM	H₂O	Vacuum	DCM	H₂O
E(DFT)^a	0	0	0	13	8	3	3	0	− 4	9	3	− 2
E(CASPT2)^c	0	–	–	10	–	–	5	–	–	41	–	–
Fe–O	1.61	1.62	1.63	1.62	1.63	1.63	1.61	1.62	1.62	1.62	1.62	1.63
Fe–N^d	2.19	2.19	2.18	2.07	2.06	2.05	2.19	2.18	2.17	2.06	2.05	2.04
Fe–Cl	2.25	2.32	2.33	2.26	2.32	2.33	2.28	2.38	2.41	2.28	2.34	2.36

^aB3LYP-D3/6-311++G**//B3LYP-D3/6-31G* energies at 0 K including ZPE correction relatively to ⁵1_ax (S = 2 spin isomer with the oxygen atom in the axial position)

^bGeometries were optimized at the B3LYP-D3/6-31G* level of theory

^cCASPT2 electronic energies

^dAverage of the four Fe–N distances