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Database |
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water-Li+ and
water-Ca2+ clusters
These are links to tables of the energy, Cartesian coordinates, and pictures
of the lowest minima located for water-Li+ and
water-Ca2+ clusters in Chem. Phys. Lett., 412, 23-28, 2005.
Li+(H2O)n , n=1-20 Clusters1
N
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Energy
[kJ/mol]
|
Structure
|
XYZ
Coordinates
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1
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-127.343246
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2
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-247.173840
|
|
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3
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-351.788880
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|
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4
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-438.460817
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|
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5
|
-496.931081
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|
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6
|
-553.233542
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|
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7
|
-601.461596
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|
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8
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-654.292527
|
|
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9
|
-710.246953
|
|
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10
|
-762.825290
|
|
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11
|
-811.781283
|
|
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12
|
-866.514432
|
|
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13
|
-913.361233
|
|
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14
|
-967.003696
|
|
|
15
|
-1015.163961
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|
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16
|
-1067.197045
|
|
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17
|
-1117.060492
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|
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18
|
-1169.571177
|
|
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19
|
-1222.607755
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|
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20
|
-1270.888181
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1Please cite Briesta S. González,
Javier Hernández-Rojas and David J. Wales, Chem. Phys. Lett.,
412 (2005) 23-28.
Ca2+(H2O)n , n=1-20 Clusters1
1Please cite Briesta S. González,
Javier Hernández-Rojas and David J. Wales, Chem. Phys. Lett.,
412 (2005) 23-28.
If you can improve on any of the results given in these pages email me,
and I will update the database.
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