. Author manuscript; available in PMC: 2025 Dec 30.

Published in final edited form as: J Chem Theory Comput. 2024 Nov 26;20(23):10574–10587. doi: 10.1021/acs.jctc.4c01326

Table 6.

Computed First and Second Deprotonation Energies (kcal/mol) Using HF/6–311+G(d,p) and Signed Errors from the PHO-QM/MM Calculation for Ridecanedioic Acid^a

	ΔE₁		ΔE₂
	HF	PHO	HF	PHO

R₁C_B1[H₂(CH₂)₇H₂]C_B2R₁	−359.7	−3.8	−382.5	−2.3
R₂C_B1[H₂(CH₂)₅H₂]C_B2R₂		−3.6		−1.4
R₂C_B1[H₂(CH₂)₃H₂]C_B2R₃		−2.3		−0.7
R₄C_B1[H₂(CH₂)H₂]C_B2R₄		−1.0		0.1

aBoundary atoms placement and the short-hand notations (R_n; n = 1,..., 4) may be referenced in Figure 3c. Deproton energies are defined as that in Table 5.