Table 5.

Structure of the first solvation shell around chloride in the chloride/methylchloride reaction. r_max and r_min are the positions of the maximum and the minimum of the RDF between chloride and the oxygen of water, respectively. N_crd is the calculated coordinated number of waters in the first solvation shell (between the beginning of the RDF and and r_min). ${\mathrm{r}}_{max}^{*}$ and ${\mathrm{N}}_{crd}^{*}$ are the experimentally known values, taken from the work of Zhang et al.⁶⁴

	TIP3P		TIP4P-ew
	TS	Cl−	TS	Cl−
rmax	3.28 ± 0.03	3.18 ± 0.02	3.26 ± 0.02	3.20 ± 0.02
rmin	3.73 ± 0.02	3.84 ± 0.03	3.75 ± 0.03	3.73 ± 0.01
Ncrd	3.95 ± 0.08	6.93 ± 0.01	4.05 ± 0.18	6.52 ± 0.01
${\mathrm{r}}_{max}^{*}$	…	(3.05-3.25)±0.2	…	(3.05-3.25)±0.2
${\mathrm{N}}_{crd}^{*}$	…	(6.0-6.5)±0.5	…	(6.0–6.5)±0.5