. 2022 Apr 6;7(15):12753–12764. doi: 10.1021/acsomega.1c07327

Table 1. Δ_HalG° for Different Chemical Environments Mimicked by Various Continuum Models^a.

model	solvent	n_H₂O^b	neutral^c	anionic^c	bipolar^c
PCM	water	0	–6.7	–8.8	–6.6
		1	10.0	–1.6	–3.7
	ether	0	–1.9	–7.4	–6.7
		1	–6.8	10.2	–7.0
SMD	water	0	–15.9	–5.7	–3.8
		1	–15.5	–4.6	–15.5
	ether	0	–13.6	–10.7	–9.1
		1	–5.2	–3.9	–3.0

All energies are in kJ mol^–1.

Number of explicit H₂O molecules.

Protonation state, Scheme 1.

Table 1. ΔHalG° for Different Chemical Environments Mimicked by Various Continuum Modelsa.