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Density Function Theory calculations with other descriptors.
| Name | H2L1 | H2L2 |
|---|---|---|
| Total energy | −1215.67 | −6355.88 |
| Binding energy | −10.2342 | −10.0751 |
| Dipole moment | 1.00852 | 1.74034 |
| HOMO energy eV | −0.163293 | −0.175512 |
| LUMO energy eV | −0.0714509 | −0.0875975 |
| Band Gap Energy eV | 0.0918418 | 0.0879144 |
| Hardness | 0.0459209 | 0.0439572 |
| Softness | 21.77657667859297 | 22.74940169073553 |
| Electronegativity | −0.11737195 | −0.13155475 |
| Electrophilicity | 0.1499989617668915 | 2.239200767460565 |
