Research Article
Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution
Table 3
Chemical hardness values (in eV) as computed for molecules of Table
2 with first-order LUMO(1)-HOMO(1) gap order of (
21) with parameters of Table
1.
| | Molecule | | | | | | | | | |
| | I | 5.10387 | 6.379837 | 4.903511 | 5.512179 | 7.003643 | 4.434762 | 4.030827 | 3.542746 | 2.971354 | | II | 5.171722 | 6.464652 | 4.968699 | 5.585459 | 7.096751 | 4.493719 | 4.084414 | 3.589844 | 3.010856 | | III | 5.035515 | 6.294393 | 4.837839 | 5.438356 | 6.909845 | 4.375368 | 3.976843 | 3.495299 | 2.931559 | | IV | 4.756227 | 5.945284 | 4.569516 | 5.136725 | 6.5266 | 4.132695 | 3.756273 | 3.301437 | 2.768964 | | V | 4.486057 | 5.607571 | 4.309951 | 4.844941 | 6.155866 | 3.897943 | 3.542904 | 3.113904 | 2.611677 | | VI | 4.222502 | 5.278128 | 4.056743 | 4.560302 | 5.794211 | 3.66894 | 3.334759 | 2.930963 | 2.458242 | | VII | 4.146325 | 5.182906 | 3.983556 | 4.47803 | 5.689679 | 3.60275 | 3.274597 | 2.878086 | 2.413893 | | VIII | 4.104214 | 5.130268 | 3.943098 | 4.432551 | 5.631894 | 3.56616 | 3.24134 | 2.848856 | 2.389378 | | IX | 4.026496 | 5.03312 | 3.868431 | 4.348616 | 5.525247 | 3.49863 | 3.179962 | 2.794909 | 2.344132 | | X | 3.966748 | 4.958435 | 3.811029 | 4.284088 | 5.44326 | 3.446715 | 3.132775 | 2.753437 | 2.309348 |
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