. 2023 May 16;19(11):3418–3427. doi: 10.1021/acs.jctc.3c00389

Table 3. Number of (Macro)iterations to Converge the S₀/T₁ MECP structures, rmsd and Energy Difference between the Two Methods (ΔE^× = E_RVO^× – E_RS–RFO).

	RS-RFO	RVO	rmsd (pm)	ΔE^× (mE_h)
(a)	24	22	0.034	–0.0001
(b)	10	14	0.055	–0.0002
(c)	10	10	2.267	–0.0167
(d)	6	6	0.007	–0.0000
(e)	10	7	0.008	0.0003
(f)	34	10	0.989	–0.0034
(g)	8	6	0.005	0.0005
(h)	9	7	0.011	0.0000
(i)	17	13	0.019	0.0000
(j)	16	15	0.007	0.0000
(k)	14	11	0.025	–0.0001
(l)	14	12	0.019	0.0000
(m)	12	11	0.142	–0.0018
(n)^a	6	6	0.003	–0.0007
(o)^a	6	6	0.023	–0.0002
(p)	8	10	0.044	–0.0001
(q)	30	31	0.059	–0.0000
(r)	26	14	0.038	0.0001
(s)	35	18	0.152	–0.0003

S₁/T₁ MECP.

Table 3. Number of (Macro)iterations to Converge the S0/T1 MECP structures, rmsd and Energy Difference between the Two Methods (ΔE× = ERVO× – ERS–RFO).