. 2021 Jul 23;6(30):19629–19641. doi: 10.1021/acsomega.1c02257

Table 2. EDA for All Molecules^a.

metal	net charge	ML charge	ring charge	ΔE_Pau	ΔE_Ele	ΔE_Orb	ΔE_Dis	ΔE_Int
ReB	–1	1	–2	513.82	–629.97	–373.98	–5.06	–495.19
					62.75%	37.25%
ReN	1	1	0	400.66	–284.74	–370.3	–4.37	–258.75
					43.48%	56.52%
IrB	–1	1	–2	571.55	–657.11	–377.20	–5.75	–468.28
					63.54%	36.46%
IrN	1	1	0	267.49	–196.42	–305.21	–5.75	–239.66
					39.15%	60.85%
PtB	–1	1	–2	566.95	–753.94	–334.42	–3.45	–525.09
					69.27%	30.73%
PtN	1	1	0	343.16	–263.12	–299.69	–4.37	–224.25
					46.76%	53.24%
AlN	0	0	0	648.55	–308.53	–550.12	–3.17	–213.26
					35.93%	64.07%
TeN	0	0	0	573.37	–327.11	–484.25	–5.18	–243.17
					40.32%	59.68%

Energy is presented in kcal/mol. The charge of each fragment (ML = metal and its ligands) is depicted as well as the total (net) charge.

Table 2. EDA for All Moleculesa.