Table 1.

Most significant geometrical parameters for the singlet, triplet and quintet ground state minimum energy and first excited state singlet level for Co(AcAc)₃ in the gas phase and in ACN solvent.

	Gas phase				Acetonitrile
	Ground state singlet	Ground state triplet	Ground state quintet	First excited state singlet	Ground state singlet	Ground state triplet	Ground state quintet	First excited state singlet
Co-O	1.91	2.03–1.91	2.01	1.91–2.08	1.91	1.90–2.07	2.01	1.91–2.07
O-Co-O(ring)	95.2	88.4–93.4	86.3–86.4	89.8–93.9	95.2	88.1–93.6	86.4	88.1–93.6
C-O	1.27	1.26–1.27	1.27	1.26–1.27	1.27	1.27–1.28	1.27	1.27–1.28
Csp2-Csp2	1.40	1.41	1.40	1.41	1.40	1.41	1.40	1.40–1.41
Csp2-Csp3	1.51	1.51	1.51	1.51	1.51	1.51	1.51	1.51
C-O-Co-O	0.0	4.5–25.1	0.5–1.0	1.0–21.8	0.0	7.5-25.0	0.5–1.8	7.1–26.5

Distances in Angstrom, angles in degrees.