Online Resources

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Computational Chemistry

  • Gaussian Basis Set Order Form: The Molecular Science Computing Facility of the Environmental and Molecular Sciences Laboratory (EMSL) is a part of the Pacific Northwest Laboratory located in Richland, Washington. This National Laboratory is funded by the U.S. Department of Energy. The EMSL Basis Set Order Form allows the user to extract Gaussian basis sets, formatted appropriately for a wide variety of popular computational chemistry software packages, including Gaussian and GAMESS.

  • STFC Computational Science and Engineering Software: software from UK Collaborative Computational Projects.

  • Software Archive: at the Materials Computation Center of UIUC.

  • Computational Chemistry List: is an electronic forum for chemistry researchers and educators.

  • Linux4Chemistry: provides information about computational chemistry software for the Linux operating system.

  • WebMO: WebMO is a web-based interface available in both freeware and commercial (Pro) versions that provides simple molecule building, set-up of calculations, and viewing of results. The program provides an easy-to-use interface to a variety of computational chemistry software packages, such as Gaussian, GAMESS, MOPAC, and Tinker. WebMO Pro, along with these four computational chemistry programs, is available on the North Carolina High School Computational Chemistry server.

  • Computational Chemistry for Chemistry Educators: Computational Chemistry for Chemistry Educators (CCCE) is the companion Web-based resource for the computational chemistry workshops offered through the Shodor Education Foundation’s National Computational Science Institute (NCSI). Funding for NCSI was provided (in part) by the Burroughs Wellcome Fund and the NSF. CCCE is designed to provide educators with sufficient information so they can begin to use molecular modeling tools in the chemistry classroom to improve the education of their students. Perhaps the most useful aspect of this site is the collection of computational laboratory exercises available for various software packages, including WebMO.

Chemical Properties

  • NIST Chemistry WebBook: provides access to data compiled and distributed by NIST under the Standard Reference Data Program, including Thermochemical data for over 7000 organic and small inorganic compounds, Reaction thermochemistry data for over 8000 reactions, IR spectra for over 16,000 compounds, Mass spectra for over 33,000 compounds, UV/Vis spectra for over 1600 compounds, Gas chromatography data for over 27,000 compounds, Electronic and vibrational spectra for over 5000 compounds, Constants of diatomic molecules (spectroscopic data) for over 600 compounds, Ion energetics data for over 16,000 compounds, Thermophysical property data for 74 fluids:

  • Computational Chemistry Comparison and Benchmark Database: A service of the National Institute of Standards and Technology (NIST), the Computational Chemistry Comparison and Benchmark Database (CCCBDB) provides a collection of both experimental and calculated thermochemical parameters for a selected set of molecules. These data are provided to help software developers evaluate program performance and to compare the results from different computational methods. The site also provides a useful source of data for educators and their students.

  • Merck Index: is an encyclopedia of chemicals, drugs and biologicals with over 10,000 monographs on single substances or groups of related compounds. It also includes an appendix with monographs on organic name reactions. It was published by the United States pharmaceutical company Merck & Co. from 1889 until 2013, when the title was acquired by the Royal Society of Chemistry.

  • CHEMnetBASE: is a web-based compilation of chemistry reference books produced by Chapman & Hall/CRC Press. The information is useful for quick access to chemical and physical property data and appropriate for undergraduate to professional levels. The contents of CHEMnetBASE come from well-known and well-respected reference books. Resources included are the Combined Chemical Dictionary (CCD), Dictionary of Commonly Cited Compounds, Dictionary of Drugs, Dictionary of Inorganic and Organometallic Compounds, Dictionary of Natural Products, Dictionary of Organic Compounds, the Handbook of Chemistry and Physics, Polymers: A Property Database, and Properties of Organic Compounds (POC).\   The Combined Chemical Dictionary is comprised of over 160,000 entries on compounds and their derivatives, uses, and properties from the five chemical dictionaries, each of which can also be searched separately. Now in its 87th edition, the Handbook of Chemistry and Physics, referred to as “the CRC” by many chemists, is the granddaddy of compilations of chemical data and often a chemist’s first reference source as a student. Polymers: A Property Database offers information on polymers for a wide range of physical properties as well as commercial information. Properties of Organic Compounds, the online equivalent of the Handbook of Data on Organic Compounds, is a collection of property information and searchable spectral data on about 29,000 organic compounds.

  • NCMS Solvents: brings together a wealth of information on commercially available solvents, including: Health and Safety considerations involved in choosing and using solvents; Chemical and Physical data affecting the suitability of a particular solvent for a wide range of potential applications; Regulatory responsibilities, including exposure and effluent limits, hazard classification status with respect to several key statutes, and selected reporting requirements; Environmental Fate data, to indicate whether a solvent is likely to break down or persist in air or water, and what types of waste treatment techniques may apply to it.

  • CODATA Key Values for Thermodynamics: A table presenting the final results of the project to establish internationally agreed values for the thermodynamic properties of key chemical substances conducted by Committee on Data for Science and Technology (CODATA).

  • Interactive Pressure-Temperature Nomograph: a web applet from Sigma-Aldrich with properties for common solvents built in.

  • Thermodynamic Properties of Air: calculates the thermodynamic properties of air given the pressure and entropy, pressure and density, specific energy and density, entropy and enthalpy, or pressure and temperature.

Structure Databases

The following online resources contain files which can be downloaded for interactive viewing either from a stand-alone visualization software or viewed from the website as a Java applet.

  • Cambridge Structural Database: a repository for small-molecule organic and metal-organic crystal structures with over half-a-million x-ray and neutron diffraction analyses.

  • ICSD Web: the Inorganic Crystal Structure Database. This site contains a free demonstration version of the Inorganic Crystal Structure Database. This database contains a 3325 structure subset of the 76,480 inorganic structures as of 2004. The demo version can be queried and accessed by a web-interface which allows multiple methods of searching, and the resulting crystal structures can then be viewed online (with the CHIME plug-in) or downloaded for viewing with other visualization software. Also included on the site are updates of bug fixes, conditions of use and prices, tips for displaying the structures, a gallery of images, a flash movie, and instructions for installing a ICSD server.

  • American Mineralogist Crystal Structure Database. This site is an interface to a crystal structure database that includes every structure published in the American Mineralogist, the Canadian Mineralogist, and the European Journal of Mineralogy. The database is maintained under the care of the Mineralogical Society of America and the Mineralogical Association of Canada, and financed by the National Science Foundation. The site is searchable by mineral, author, chemistry, or cell parameters and symmetry.

  • Crystallography Open Database. This database is a sister to the American Mineralogist Crystal Structure Database (AMCSD) and contains all the data that is in the AMCSD as well as data that has been deposited by individuals and laboratories. The database is searchable by text, words, elements, volume, or number of elements. Crystal structure data are downloadable in CIF format, and users may upload crystal data as CIF or REF files.

  • Crystallographic Database for Minerals and Their Structural Analogues. This searchable database, maintained by the Russian Foundation of Basic Research, includes 4785 entries (2365 unique mineral names). Each mineral can be searched by name, specification, crystal chemical formula, or crystal structure characteristics. The crystal structure information includes mineral name, specification, crystal chemical formula, space group, unit cell parameters, coordinates, thermal factors and occupancy of atomic positions as well as literature references on crystal structure determination.

  • Crystal Structures. This website features interactive Java applets of a variety of crystal structures of minerals and non-minerals. The Java applet allows the user to rotate and change the size of the crystal. The site also includes links to other webpages about crystal structures.

  • Protein Data Bank: The Protein Data Bank (PDB) is a repository of structural information on large biological molecules such as proteins and nucleic acids. The structures have mostly been solved using single crystal X-ray diffraction, nuclear magnetic resonance (NMR), and cryo-electron microscopy (cryo-EM) techniques. A detailed understanding of the 3-D structure of these biomolecules can lead to an understanding of their function in a living organism. Atomic coordinates of the structures (in .pdb file format) can also be downloaded for use in computational chemistry programs.

  • Molecular Libraries: Reciprocal Net is funded by the U.S. National Science Foundation (NSF) as part of the National Science Digital Library (NSDL) project. Reciprocal Net maintains a distributed database of crystallographic information focused on smaller molecules of general interest. The structural data can be viewed in a variety of formats, and the data files can be downloaded and imported into programs such as WebMO so that calculations can be performed.\   The Mathmol library has 3-D structures for molecules that are often presented in introductory biology and chemistry textbooks. These structures can be downloaded (.pdb file format) and imported into WebMO.\   Another site that has downloadable structural files is 3DChem.com. Inorganic, organic, therapeutic drug, and biomolecular structures can be downloaded (.mol file format) and imported.

  • Bilbao Crystallographic Server: contains web-based crystallography tools the Bilbao Incommensurate Crystal Structure Database.

  • Database of Zeolite Structures: This database provides structural information on all of the Zeolite Framework Types that have been approved by the Structure Commission of the International Zeolite Association (IZA-SC). It includes descriptions and drawings of each framework type, user-controlled animated displays of each framework type, crystallographic data and simulated powder diffraction patterns for representative materials, relevant references, detailed instructions for building models, descriptions of some families of disordered zeolite structures.

Spectroscopy Databases

  • Bio-Rad Spectral Database: offers over 1.4 million high-quality IR, MS, NMR, NIR, Raman, and UV-Vis spectra (including Sadtler data), for interpretation, identification, verification, and classification of spectra.

  • FTIRsearch.com/RAMANsearch.com: is a unique web site dedicated to providing analytical chemists with on-line access to high quality FTIR and Raman spectral libraries. It replaces the free Spectra Online.

  • Spectral Database for Organic Compounds SDBS: is an integrated spectral database system for 34,000, mostly commercial organic compounds, which includes 24,700 electron impact Mass spectra (EI-MS), 52,500 Fourier transform infrared spectra (FT-IR), 15,400 1H nuclear magnetic resonance (NMR) spectra, 13,600 13C NMR spectra, 3,500 laser Raman spectra, and 2,000 electron spin resonance (ESR) spectra.

Scientific Computing

Fortran

Fortran Compilers

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