Quantum descriptors | Notation | Expression |
Dipolar moment |
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Energy of the HOMO |
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Energy of the LUMO |
| |
Acidity by hydrogen bonding [16] |
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Basicity by hydrogen bonding [16] |
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Chemical elecrtonegativity [17] |
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Chemical hardness [17] |
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Chemical softness [17] |
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Smallestnegative charge of the molecule |
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Larger positive charge of the hydrogenatoms of the molecule |
| |
Sum of absolutes values of net electrical charges of Mulliken |
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