. Author manuscript; available in PMC: 2019 Sep 3.

Published in final edited form as: J Comput Aided Mol Des. 2018 Aug 20;32(10):1179–1189. doi: 10.1007/s10822-018-0150-x

Table 2.

Basis sets selection per sub-challenge.

	6–31+G(d)/6–311++G(d,p)	6–31G(d)/6–311G(d,p)

Type I	Anionic species in the pair	Cationic species in the pair
Type II	$p H > p K_{a}^{Macro} (- 1 \| 0)$	$p H < p K_{a}^{Macro} (- 1 \| 0)$
Type III	Between anions or anion/neutral	Between cations or cation/neutral