. Author manuscript; available in PMC: 2016 Sep 20.

Published in final edited form as: Phys Chem Chem Phys. 2016 Jul 27;18(30):20189–20198. doi: 10.1039/c6cp01559j

Table 4. Vertical (V) and adiabatic (A) electron affinities and ionization potentials in eV for PC, 2AP, and G computed.

PC		2AP		G

A	V	A	V	A	V
Electron affinity B3LYP/6-311+G(2df,p)
0.15	−0.02	−0.32	−0.46	−0.36^a	−0.39
Ionization potential B3LYP/6-31++G(d,p)
7.41	7.54	7.83	7.97	7.63	7.87

Dipole-Bound.