. 2019 Apr 10;10:1656. doi: 10.1038/s41467-019-09708-7

Table 1.

Computed and experimental diffusion coefficients of OH⁻ in various media and conditions (units: 10⁻⁵cm².s⁻¹)

Medium	Conditions	$D^{∕ ∕}$	$D^{⊥}$	D ^iso
h-BN	PBE-D3	7.10 ± 1.62	0.46 ± 0.65
Graphene	PBE-D3	12.00 ± 3.95	0.07 ± 0.11
D₂O	PBE-D3			4.46 ± 1.31
D₂O	PBE			18.2 ± 3.7¹⁸
D₂O	PBE-TS			8.3 ± 1.6¹⁸
D₂O	PBE0-TS			3.7 ± 0.4¹⁸
H₂O	Exp.			5.4^19,28, 5.2^19,29
D₂O	Exp.			3.2^19,28, 3.1^19,29

$D^{∕ ∕}$ and $D^{⊥}$ respectively correspond to lateral and vertical diffusion with respect to the surface, while D^iso refers to isodirectional diffusion. Values obtained in the present work are written in bold font and the corresponding errors (standard deviations) were estimated by block analysis of linear regressions over mean square displacements of the anion.