Skip to main content
. 2021 Sep 2;11:17622. doi: 10.1038/s41598-021-97126-5

Table 2.

Total Energy, EHOMO, ELUMO, ∆E, dipole moment, ionization energy, electron affinity and softness parameter calculated at B3LYP/6-31 g(d,p) level for the H-bonded complexes, A/2Bn.

Complex Total ENERGY, Hartree EHOMO, eV ELUMO, eV ∆E, eV Dipole moment, Debye I.E, eV E.A, eV Global softness
S = 1/∆E
A/2B8  − 4251.182  − 6.145  − 2.991 3.155 20.80 6.145 2.991 0.317
A/2B10  − 4408.445  − 6.149  − 2.988 3.161 20.53 6.149 2.988 0.316
A/2B12  − 4565.712  − 6.323  − 3.004 3.318 20.07 6.323 3.004 0.301
A/2B16  − 4880.242  − 6.333  − 3.002 3.331 19.64 6.333 3.002 0.300

EHOMO energy of the highest occupied molecular orbital, ELUMO energy of the lowest unoccupied molecular orbital and ∆E = ELUMO − EHOMO; orbital energy gap.