. Author manuscript; available in PMC: 2021 Jun 3.

Published in final edited form as: J Chem Theory Comput. 2020 Jun 29;16(7):4429–4442. doi: 10.1021/acs.jctc.0c00194

Table 7.

Benchmark Calculations Using the OPC3 Water Model for Ion–Water Dimer Systems Containing Mg²⁺ or Ca²⁺

Ion	Model	Water Model	Interaction Energy (kcal/mol)	IOD (Å)
Mg²⁺−H₂O dimer
Mg²⁺	12–6 HFE	OPC3	−84.23	1.84
Mg²⁺	12–6 IOD	OPC3	−71.80	2.00
Mg²⁺	12–6 CM	OPC3	−76.25	1.94
Mg²⁺	12–6–4	OPC3	−75.15	2.02
Mg²⁺	Drude oscillator model^a	SWM4-NDP^a	−89.4	1.86
Mg²⁺	AMOEBA^b	AMOEBA^b	−79.56	1.88
Mg²⁺	ωB97X-V/def2-QZVPPD^b	N/A	−83.12	1.91
Ca²⁺−H₂O dimer
Ca²⁺	12–6 HFE	OPC3	−58.76	2.23
Ca²⁺	12–6 IOD	OPC3	−53.57	2.34
Ca²⁺	12–6 CM	OPC3	−52.89	2.36
Ca²⁺	12–6–4	OPC3	−55.18	2.34
Ca²⁺	Drude oscillator model^a	SWM4-NDP^a	−55.6	2.18
Ca²⁺	AMOEBA^b	AMOEBA^b	−54.65	2.22
Ca²⁺	ωB97X-V/def2-QZVPPD^b	N/A	−57.97	2.22

From ref 21.

From ref 76.