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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
      Energy [kJ/mol]
      Structure
      XYZ Coordinates
      1
      -127.343246


      2
       
      -247.173840

      3
      -351.788880


      4
      -438.460817

      5
      -496.931081

      6
       
      -553.233542

      7
      -601.461596

      8
       
      -654.292527

      9
       
      -710.246953

      10
      -762.825290

      11
       
      -811.781283

      12
      -866.514432

      13
      -913.361233

      14
      -967.003696

      15
      -1015.163961

      16
      -1067.197045

      17
      -1117.060492

      18
      -1169.571177

      19
       
      -1222.607755

      20
      -1270.888181





      All figures were produced with XCrySDen

      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



      N
      Energy [kJ/mol]
      Structure
      XYZ Coordinates
      1
      -170.091816

      xyz-file
      2
      -335.917756


      xyz-file
      3
       -493.645969


      xyz-file
      4
      -642.757410


      xyz-file
      5
       -778.379924


      xyz-file
      6
      -906.912400


      xyz-file
      7
      -1000.749628


      xyz-file
      8
       -1086.456856


      xyz-file
      9
      -1161.254251


      xyz-file
      10
       -1236.585778


      xyz-file
      11
      -1309.072590


      xyz-file
      12
      -1380.056594


      xyz-file
      13
      -1444.677791


      xyz-file
      14
      -1509.241796


      xyz-file
      15
      -1570.655233


      xyz-file
      16
      -1632.206347


      xyz-file
      17
      -1692.889462


      xyz-file
      18
      -1752.908213


      xyz-file
      19
      -1810.314062


      xyz-file
      20
      -1869.902002


      xyz-file

      All figures were produced with XCrySDen


      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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