ωB97XD/6-31G** relative energies ΔE [eV] with respect to the electronic ground state (in bold) and 〈S²〉 expectation values for different sizes of Ti₂CO₂–O QDs in various spin states S represented by multiplicity M and magnetic moment m [μ_B/QD].

S	M	m	QD1		QD2		QD3		QD4
			ΔE	〈S2〉	ΔE	〈S2〉	ΔE	〈S2〉	ΔE	〈S2〉
0	Singlet CS	0	0.65	0.00	0.59	0.00	0.00	0.00	0.00	0.00
0	Singlet OPS	0	0.03	1.97	0.40	1.03	2.93	2.04	—a	—
1	Triplet	2	0.21	2.95	0.37	2.04	2.92	3.04	3.17	3.03
2	Quintet	4	0.00	6.05	0.00	6.06	2.17	6.04	6.29	6.06
3	Septet	6	2.10	12.05	2.54	12.08	4.34	12.08	–b	—
4	Nonet	8	4.77	20.07	4.95	20.08	6.92	20.09	–b	—

^aThe open shell singlet was converted to the closed shell.

^bSpin states were not calculated.