TABLE 4.
The sequential water binding energy (ΔEseq., in units of kJ/mol) and the average interaction energy (EI/N1, in units of kJ/mol) of the lowest-energy structures of Ca2+(H2O)10–18 clusters.
| n | ΔEseq | Eexp | EI/N1 |
|---|---|---|---|
| 10 | — | — | −227.7 |
| 11 | 56.3 | 48 ± 7 a 55.7 b | −235.3 |
| 12 | 57.0 | 44 ± 6.4 a 54.4 b | −245.7 |
| 13 | 55.2 | 43 ± 2.4 a 51.9 b | −221.0 |
| 14 | 49.1 | 46 ± 4.3 a 49.8 b | −198.4 |
| 15 | 51.8 | 40 ± 5.9 a | −234.4 |
| 16 | 46.7 | 38 ± 3.2 a | −211.0 |
| 17 | 47.7 | 41 ± 5.9 a | −179.4 |
| 18 | 51.5 | 48 ± 4.1 a | −182.4 |
a
Taken from Bruzzi and Stace, 2017.
b
Taken from Peschke et al., 1998.