Water and ice

The following databases of water configurations are available here for download. See also files at the bottom. The files ending in .db are in ASE db format, while the files ending in .xyz are in extended XYZ format.

allice.db -c phase,formula --uniq

phase formula repeat
iceII H24O12 1
iceIX H24O12 1
iceVIII H16O8 1
iceXI H16O8 1
iceXIII H56O28 1
iceXIV H24O12 1
iceXV H20O10 1


water_dimer_stationary.db -c config,formula -s config --uniq

config formula repeat
1 H4O2 4
10 H4O2 4
2 H4O2 4
3 H4O2 4
4 H4O2 4
5 H4O2 4
6 H4O2 4
7 H4O2 4
8 H4O2 4
9 H4O2 4


hexamers_energies.db -c id,config,formula,e_blyp_av5z,e_ccsdt,e_dmc -s id --uniq

id config formula e_blyp_av5z e_ccsdt e_dmc repeat
1 prism H12O6 0.0 0.0 0.0 1
2 cage H12O6 -0.0256 0.0106 0.0144 1
3 book H12O6 -0.0945 0.0305 0.0245 1
4 ring H12O6 -0.106 0.0735 0.0667 1

  • hexamer_energies.xyz: Four geometries of the water hexamer, including relative energies with various models

Topic revision: r10 - 17 Jun 2014, GaborCsanyi
Molecular Modelling

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Engineering Laboratory

 

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