Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution

Table 5

Chemical hardness values (in eV) as computed for molecules of Table 2 with first-order LUMO(1)-HOMO(1), second-order LUMO(2)-HOMO(2), and third-order LUMO(3)-HOMO(3) gaps of (21) with parameters of Table 1.

Molecule	𝜂2C	𝜂4C	𝜂6C	𝜂SP	𝜂6T	𝜂8T	𝜂8P	𝜂10P	𝜂SLR
I	5.10387	5.95447	4.239094	4.89965	6.516588	3.908499	3.806245	3.921086	4.834997
II	5.171722	6.025756	4.283151	4.953449	6.58096	3.952722	3.857423	3.985751	4.929261
III	5.035515	5.839345	4.127062	4.783086	6.362192	3.816411	3.746102	3.911156	4.916176
IV	4.756227	5.513655	3.895318	4.515179	6.028988	3.599197	3.529596	3.686762	4.658889
V	4.486057	5.172574	3.630494	4.218546	5.648093	3.361234	3.316702	3.504858	4.514206
VI	4.222502	4.881395	3.437052	3.989007	5.31776	3.18146	3.133223	3.293101	4.188874
VII	4.146325	4.793892	3.375923	3.917851	5.224208	3.124496	3.076372	3.232464	4.111434
VIII	4.104214	4.732127	3.32121	3.859229	5.148952	3.077677	3.040805	3.214284	4.124512
IX	4.026496	4.647136	3.265531	3.792799	5.062797	3.024193	2.983496	3.14678	4.028246
X	3.966748	4.559524	3.187936	3.709656	4.955781	2.957831	2.933139	3.121078	4.046616