HOMO Energies and LUMO Energies, HOMO-LUMO Energy Gaps in eV for Compounds 1-8

Table 1. HOMO Energies and LUMO Energies, HOMO-LUMO Energy Difference (D E) in eV, Heat of Formation, Binding Energy, Total Energy for Compounds 1-8

HOMO LUMO D E Heat of Formation
kcal/mol
Binding Energy
kcal/mol
Total Energy
kcal/mol

1 -10.531 2.639 7.892 -221.67 -2335.13 -63900.96

2 -10.345 0.888 9.458 -253.48 -2872.48 -77875.57

3 -10.332 0.878 9.454 -286.43 -3180.53 -81128.65

4 -10.109 -1.084 9.024 -288.57 -4938.21 -12.5656.11

5 -10.128 -1.105 9.023 -301.06 -5225.79 -128810.06

6 -10.188 -1.171 9.017 -307.95 -5507.78 -132403.79

7 -10.102 -1.076 9.026 -300.99 -5775.92 -136477.83

8 -10.173 -1.150 9.022 -304.79 -6054.80 -140084.72

	HOMO	LUMO	D E	Heat of Formation kcal/mol	Binding Energy kcal/mol	Total Energy kcal/mol
1	-10.531	2.639	7.892	-221.67	-2335.13	-63900.96
2	-10.345	0.888	9.458	-253.48	-2872.48	-77875.57
3	-10.332	0.878	9.454	-286.43	-3180.53	-81128.65
4	-10.109	-1.084	9.024	-288.57	-4938.21	-12.5656.11
5	-10.128	-1.105	9.023	-301.06	-5225.79	-128810.06
6	-10.188	-1.171	9.017	-307.95	-5507.78	-132403.79
7	-10.102	-1.076	9.026	-300.99	-5775.92	-136477.83
8	-10.173	-1.150	9.022	-304.79	-6054.80	-140084.72