|
|
Database |
Graphite-(H2O)n, n=1,21
Clusters (TIP3P)1
N |
Energy [kJ/mol]
|
Structure
|
XYZ Coordinates
|
1
|
-8.94348
|
|
|
2
|
-45.64087
|
|
|
3
|
-94.12821
|
|
|
4
|
-150.71864
|
|
|
5
|
-197.57228
|
|
|
6
|
-239.28060
|
|
|
7
|
-287.24912
|
|
|
8
|
-333.40270
|
|
|
9
|
-382.07783
|
|
|
10
|
-428.32934
|
|
|
11
|
-475.78337
|
|
|
12
|
-528.54708
|
|
|
13
|
-576.33120
|
|
|
14
|
-626.76067
|
|
|
15
|
-675.07190
|
 |
|
16
|
-728.94259
|
|
|
17
|
-776.16235
|
|
|
18
|
-830.62715
|
|
|
19
|
-881.57840
|
|
|
20
|
-935.99549
|
|
|
21
|
-980.99503
|
|
|
1 Please cite Briesta S. González, Javier Hernández-Rojas,
José Bretón and José M. Gomez Llorente, Journal
of Physical Chemistry C 2008, 112, 16497-16504.
|
|
|
