The Scientific World Journal / 2013 / Article / Tab 4 / Research Article
Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution Table 4 Chemical hardness values (in eV) as computed for molecules of Table
2 with first-order LUMO(1)-HOMO(1) and second-order LUMO(2)-HOMO(2) gaps of (
21 ) with parameters of Table
1 .
Molecule
I 5.10387 5.95447 4.239094 4.89965 6.351413 3.933493 3.865279 3.990091 4.778726 II 5.171722 6.025756 4.283151 4.953449 6.423777 3.976506 3.9136 4.051417 4.875712 III 5.035515 5.839345 4.127062 4.783086 6.212105 3.839122 3.799743 3.973858 4.865044 IV 4.756227 5.513655 3.895318 4.515179 5.864769 3.624046 3.588288 3.755367 4.602943 V 4.486057 5.172574 3.630494 4.218546 5.488872 3.385327 3.373608 3.571375 4.459963 VI 4.222502 4.881395 3.437052 3.989007 5.185887 3.201415 3.180355 3.348194 4.143948 VII 4.146325 4.793892 3.375923 3.917851 5.093191 3.144321 3.123197 3.287199 4.066799 VIII 4.104214 4.732127 3.32121 3.859229 5.021412 3.096976 3.086388 3.267567 4.081062 IX 4.026496 4.647136 3.265531 3.792799 4.933405 3.043772 3.029741 3.200836 3.984165 X 3.966748 4.559524 3.187936 3.709656 4.831596 2.976622 2.977523 3.172958 4.004309
