Skip to main content
. Author manuscript; available in PMC: 2016 Jun 2.
Published in final edited form as: Neurosci Lett. 2014 Sep 16;596:78–83. doi: 10.1016/j.neulet.2014.08.054

Table 1.

Chemical Softness (σ, ×10−3eV−1) Electrophilicity (ω, eV)
Carbon disulfide 359 3.97
Methyl acrylate 315 3.22
Acrylamide 315 2.62
2,5-Hexanedione 310 2.09
n-Propyl bromide 270 1.93
Vinyl chloride 277 1.71

For each compound, respective orbital energies (ELUMO, EHOMO) were obtained from ground state equilibrium geometries with DF B3LYP-6-31G* in vacuum from 6-31G* initial geometries and were used to calculate softness (σ) and the electrophilic index (ω) as described in LoPachin et al. [35].