. 2023 Nov 15;62(47):20412–20426. doi: 10.1021/acs.iecr.3c02102

Table 2. Molecular Charges, q, for the LEV:[N4444]Cl(2:1)-optimized cluster (Figure 7) Using Different Charge Definition Models^a.

molecule	q (Löwdin)	q (Hirshfeld)	q (ChelpG)
[N4444]⁺	+0.8933	+0.7413	+0.8996
Cl^–	–0.5865	–0.4907	–0.7681
LEV1	–0.1559	–0.1132	–0.0270
LEV2	–0.1510	–0.1374	–0.1045

LEV1 and LEV2 stand for the two different LEV molecules forming the cluster.

Table 2. Molecular Charges, q, for the LEV:[N4444]Cl(2:1)-optimized cluster (Figure 7) Using Different Charge Definition Modelsa.