. 2015 May 13;16(5):10767–10796. doi: 10.3390/ijms160510767

Table 2.

B97D/aug-cc-pvtz polar atomic and net solute charges from IEF-PCM calculations ^a.

Structures in Schemes	Polar Atoms	Pure Solute	Solute + 4H₂O	Net Solute Charges
Structures in Schemes	Polar Atoms	Pure Solute	Solute + 4H₂O	Pure Solute	in Supermolecule
O=CH–CH=NH (5)	O	−0.510	−0.340	0.000	0.268
	N	−0.754	−0.495
	H	0.419	0.406
O=CH–CH=NH (8)	O	−0.488	−0.389	0.000	0.184
	N	−0.726	−0.489
	H	0.404	0.368
HN=CH–CH=NH (10)	H	0.404	0.460	0.000	0.186
	N	−0.800	−0.666
	N	−0.800	−0.641
	H	0.404	0.439
HN=CH–CH=NH (15)	H	0.388	0.354	0.000	0.208
	N	−0.757	−0.531
	N	−0.757	−0.479
	H	0.388	0.325

^a For structure numbers in parentheses, see Scheme 1 and Scheme 2. Geometries were optimized at the IEF-PCM/B97D/aug-cc-pvtz level in aqueous solution. Charges were derived by their CHELPG fit the in-solution molecular electrostatic potentials.