Table 2.

LEWIS fit to monomer and dimer features. r_OH and r_HH denote covalent bond lengths, θ_HOH the HOH bond angle, and PA the proton affinity. All reference values are experimental, except for the O-O distance of the deprotonated dimer, which is taken from a quantum mechanical calculation.

Molecule	Feature	Unit	Model	Reference
H2O	rOH	Å	0.94	0.9581
	θHOH	deg	104.7	104.41
	PA	kJ/mol	617.8	691.02
H3O+	rOH	Å	0.96	0.9763
	θHOH	deg	109.2	111.33
OH−	rOH	Å	1.01	0.9644
	PA	kJ/mol	1671.2	1635.15
H2	rHH	Å	0.66	0.7416
H−	PA	kJ/mol	1667.3	1675.37
(H2O)2	rOO	Å	2.85	2.9768
	θdonor	deg	−53.4	−51.08
	θacceptor	deg	41.3	57.08
H5O2+	rOO	Å	2.38	2.409
H3O2−	rOO	Å	2.38	2.4710

¹Reference ⁸⁰.

²Reference ⁸¹.

³Reference ⁸².

⁴Reference ⁸³.

⁵Reference ⁸⁴.

⁶Reference ⁸⁵.

⁷Reference ⁸⁶.

⁸Reference ⁸⁷.

⁹Reference ⁸⁸.

¹⁰Reference ⁴¹.