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Dear Sergio,
Perhaps this is of use: http://openmopac.net/PM7_accuracy/Periodic_table_solids.html An extensive list of solids calculated with PM7 in MOPAC2012, compared with experimental data. Best wishes, Fedor On 1/17/2013 3:08 PM, Sergio Manzetti sergio.manzetti/agmx.com wrote: Dear CCLrs, is there a database of both modelled and crystallized geometries of various materials, which is free and open for all? -- Dr. T. P. M. Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 F +31 20 598 7629 E-mail: goumans/a\scm.com http://www.scm.com |