. Author manuscript; available in PMC: 2013 Aug 14.

Published in final edited form as: J Chem Theory Comput. 2012 Jun 18;8(8):2741–2751. doi: 10.1021/ct300341d

Table 3.

Computed reaction field energies (ΔG_rf, kcal/mol) and its standard deviations (σ, kcal/mol) using the field-view and charge-view methods versus grid spacing (h, Å). The arc resolution is set as 1/16 Å.

Molecule	1/h	Δ G_rf^a	σ (×10⁻³)	Δ G_rf^b	σ (×10⁻³)	Δ G_rf^c	σ (×10⁻³)	Δ G_rf^d	σ (×10⁻³)
GC	2	−33.5242	206.773	−35.0113	332.501	−35.5759	426.927	−39.7517	1015.210
	4	−33.8544	61.713	−34.5456	80.032	−34.1831	120.799	−36.0042	189.163
	8	−33.9572	15.708	−34.2912	21.782	−34.0283	29.250	−34.9375	51.143
	16	−33.9852	3.537	−34.1493	5.815	−34.0030	6.534	−34.4608	13.057

ΔG_rf^a: Computed reaction field energies by charge-view method and WHA

ΔG_rf^b: Computed reaction field energies by charge-view method and NHA

ΔG_rf^c: Computed reaction field energies by field-view method and WHA

ΔG_rf^d: Computed reaction field energies by field-view method and NHA