Table 4.

Reactivity indexes $\Delta {\omega }_i^{\left(NBO\right)}$(a.u.) of the NBOs corresponding to the TSIC. Partial occupations and orbital energies have also been included. The bold values are the most remarkable.

Level	NBO	Occupancy	Energy (a.u.)	$\Delta {\omega }_i^{\left(NBO\right)}$ (a.u.)	Type
34	20	1.9909	-0.3675	0.0034	BD C17–O18
35	36	1.8035	-0.3122	0.0001	LP O16
36	3	1.7752	-0.2436	0.0002	BD C1–C4
37	38	1.8454	-0.2409	-0.0033	LP O18
38	5	1.7204	-0.2359	-0.0104	BD C2–C3
39	191	0.2000	-0.0257	0.0106	BD C2–C3
40	206	0.2062	0.0217	0.0000	BD C17–O18
41	189	0.2545	0.0301	-0.0007	BD C1–C4
42	203	0.0276	0.2711	0.0003	BD C13–O16
43	204	0.1068	0.3712	-0.0003	BD O16–C17
44	207	0.0627	0.3712	-0.0001	BD C17–C19
45	200	0.0248	0.3787	-0.0005	BD C10–C13
46	193	0.0185	0.3966	0.0008	BD C2–C10