Skip to content

Latest commit

 

History

History
11 lines (5 loc) · 602 Bytes

H2O_clusters_README.md

File metadata and controls

11 lines (5 loc) · 602 Bytes

S. Maheshwary, N. Patel, N. Sathyamurthy, A. D. Kulkarni, S. R. Gadre, J. Phys. Chem. A 105, 10525-10537 (2001)

http://www-wales.ch.cam.ac.uk/~wales/CCD/anant-watcl.html includes downloadable .xyz files. "Trimer.xyz", "Tetramer_S4.xyz", "Pentamer.xyz", "Hexamer_Prism", "Heptamer.xyz", "Octamer.xyz", "Nonamer.xyz", and "Decamer.xyz" files in '/geometries' were obtained from this paper.

E. Miliordos, E. Aprà, S.S. Xantheas, J. Chem. Phys. 139, 114302 (2013); https://doi.org/10.1063/1.4820448

From this paper was added "Hexamer_Prism_2.xyz" using the similarly named "Hexamer prism" geometry