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E HOMO ( ( eV) E LUMO ( eV) ΔE 间隙 ( eV) I ( eV) A ( eV) 1 -6.35657 1.210904 7.567469 6.356565 -1.2109 2 -6.0469 1.508324 7.555224 6.046901 -1.50832 3 -6.24609 0.862055 7.108142 6.246087 -0.86205 4 -6.20718 1.361927 7.569102 6.207175 -1.36193 5 -6.38133 0.823687 7.205015 6.381328 -0.82369 6 -6.34677 0.81117 7.157939 6.346769 -0.81117 7 -6.38813 0.926273 7.314404 6.388131 -0.92627 8 -6.54786 0.742869 7.29073 6.547861 -0.74287 9 -6.33507 0.955117 7.290186 6.335068 -0.95512 10 -7.08773 0.620146 7.70788 7.087734 -0.62015 11 -6.36827 1.285191 7.653457 6.368266 -1.28519 12 -7.19086 -0.6011 6.589766 7.190865 0.601098 13 -7.18052 -0.91838 6.262142 7.180524 0.918382 14 -7.10569 -0.74994 6.355749 7.105693 0.749944 15 -7.21508 -0.58287 6.632216 7.215083 0.582867 16 -6.98052 -0.33688 6.643645 6.980521 0.336876 分子的电离势（I）和电子亲和势（A）是量子描述符，
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