The Cambridge Cluster Database


ab initio Optimized (H2O)N Clusters*

N

Total Energy

(a.u.)

Interaction Energy

(kcal/mol)

Structure

(VRML format)

Structure

(jpeg format)

Coordinates

2

  -152.05606

-5.50 

 

xyz-file

 3

  -228.09813

  -17.10

xyz-file

  4

  -304.14076

  -29.10

 

  xyz-file

  5

  -380.17823

  -37.70

 

  xyz-file

  6-cage

  -456.21911

  -48.60

 

 xyz-file

  6-prism

  -456.22067

  -49.60

 

  xyz-file

  7

  -532.26177

  -60.53

 

  xyz-file

  8

  -608.30986

  -76.01

 

  xyz-file

  9

  -684.34809

  -85.05

 

  xyz-file

  10

  -760.39033

  -96.75

 

  xyz-file

  11

  -836.42686

  -105.69

 

  xyz-file

  12

  -912.47843

  -122.39

 

  xyz-file

  13

  -988.51153

  -128.33

xyz-file

  14

  -1064.53969

  -144.78

 

  xyz-file

  15

  -1140.60098

  -154.82

 

  xyz-file

  16

  -1216.64686

  -169.33

 

 

  xyz-file

  17

  -1292.68274

  -176.51

 

 

  xyz-file

  18

  -1368.71983

  -188.64

 

  xyz-file

  19

  -1444.76692

  -199.69

 

  xyz-file

  20

  -1520.81697

  -216.28

 

 

  xyz-file


All the structures, total energies and the interaction energies are calculated at RHF/6-31G(d,p) level.

The structures have been visualized and VRML-files generated with UNIVIS-2000.


Please cite

* Shruti Maheshwary, Nitin Patel, Narayansami Sathyamurthy, Anant D. Kulkarni and Shridhar R. Gadre J. Phys. Chem.-A 105, 10525-10537 (2001).

Click here to get the ABSTRACT