This is listed on the Wavefunction, Inc. web site ( https://www.wavefun.com/products/databases.html):
Spartan Molecular Database (SMD), a collection of over 150,000 calculated structures and associated properties of molecules, each obtained from as many as ten different theoretical models (Hartree-Fock models with 3-21G*, 6-31G* and 6-311+G** basis sets, B3LYP and MP2 models with the 6-31G* and 6-311+G** basis sets, the EDF1 model with the 6-31G* basis set, the G3(MP2) model and the T1 model)2, as well as a collection of approximately 1,200 small molecules bound to proteins and nucleotides from the PDB. New to the SMD is the Spartan Infrared Database (SIRD), a collection of approximately 40,000 organic molecules, the infrared spectra of which have been obtained from the EDF2/6-31G* model2 and which may be searched by matching to an input (experimental) spectrum. Current Spartan licenses include access to a subset of the SMD. Customers that purchase maintenance are provided with the full SMD database on DVD ROM. Licensing and additional information. Not sure that’s what you’re looking for. Dean ----- Dean H. Johnston • Professor and Chair • Department of Chemistry Otterbein University • 1 South Grove St. • Westerville, OH 43081 On August 24, 2016 at 10:40:03 AM, Jennifer L. Muzyka ( jennifer.muz...@centre.edu) wrote: iSpartan has something like that built into their app rather than calculating things on the fly. I’m not aware of any other database that has the information you’re looking for, Bob. Jennifer Jennifer Muzyka H.W. Stodghill Jr. and Adele H. Stodghill Professor of Chemistry Centre College 600 West Walnut Street Danville, KY 40422 jennifer.muz...@centre.edu http://web.centre.edu/muzyka http://organicers.org 859-238-5413 fax 859-236-7925 On Aug 24, 2016, at 10:34 AM, Robert Hanson <hans...@stolaf.edu> wrote: I mean a database of common organic compounds, with molecular orbitals. Spartan files or Gaussian output -- that sort of thing. ------------------------------------------------------------------------------ _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users ------------------------------------------------------------------------------ _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
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