Archivo de la etiqueta: xyz
In the supporting information of this paper by Janda they present the structure of the clathrate cage 5¹²6². However, they do it in an awful pdf and when you try to copy it the format becomes an unintelligible mess. So, here is … Seguir leyendo
Geometries corresponding to four common conformations of the water hexamer: book, cage, prism and ring. All were calculated at the CCSD/aug-cc-pVDZ level of theory, as reported by Segarra-Martí et al. Have fun.
Here you have the geometries, in *xyz file format, of small water clusters (dimer, trimer, tetramer and pentamer) calculated at the CCSD/aug-cc-pVDZ level of theory, as reported by Segarra-Martí et al. Enjoy.