Chemistry: Physical: Databases

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Home : Chemistry : Physical : Databases
LINKS:
EMSL Gaussian Basis Sets http://www.emsl.pnl.gov/forms/basisform.html Extensible Computational Chemistry Environment Basis Set Database, Version 8/01/01, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory. Fundamental Physical Constants from NIST http://physics.nist.gov/cuu/Constants/ The values of the fundamental physical constants provided at this site are recommended for international use by CODATA and are the latest available. GRI-Mech http://www.me.berkeley.edu/gri_mech/data/rxns_static.html site at Berkeley also has selected kinetic rate constants and parameters for reactions involving the species included in their database. JPL Molecular Spectroscopy http://spec.jpl.nasa.gov/ Database which has an extensive library including programs for fitting spectra and spectral line files for a large number of molecules. Use requires knowledge of spectroscopy and quantum mechanics. Materials Thermochemistry (Middlesex, UK) http://www.npl.co.uk/npl/cmmt/mtdata/ Provides thermodynamic databases, data assessment, and consulting services to companies working with a variety of commercial and industrial materials. Information on training courses, models, downloads, example applications, and leasing databases. National Institute of Standards and Technology WebBook http://webbook.nist.gov/ Thermochemical data for over 6000 organic and small inorganic compounds. Reaction thermochemistry data for over 9000 reactions. IR spectra for over 8700 compounds. Mass spectra for over 12,000 compounds. UV/Vis spectra for over 400 compounds. Electronic and vibrational spectra for over 4000 compounds. Constants of diatomic molecules (spectroscopic data) for over 600 compounds. Ion energetics data for over 16,000 compounds. Thermophysical property data for 33 fluids. Naval Research Laboratory Electronic Structure Calculations Database http://cst-www.nrl.navy.mil/database.html Band structure, total energy, density of states, and derived quantities for most Periodic elements, hydrides, carbides, nitrides, and oxides. NIST Physical Reference Data http://physics.nist.gov/PhysRefData/contents.html Database holding information on fundamental physical constants, atomic spectra, molecular spectroscopic data, ionization data, X-Ray and Gamma-Ray data, radiation dosimetry data, nuclear physics data, and condensed matter physics data. Pseudopotentials http://www.theochem.uni-stuttgart.de/pseudopotentiale/ Energy-consistent pseudopotentials of the Stuttgart/Bonn group (semi-local pseudopotentials adjusted to reproduce atomic valence-energy spectra) for every element in the periodical table. Provided by the University of Stuffgart. Quantum Chemistry Literature DataBase http://qcldb2.ims.ac.jp/ A literature database on ab initio MO calculations published in major journals of Chemistry, Physics and Computer Science since 1978. Quest Consultants http://www.questconsult.com/~jrm/thermot.html Source of thermodynamic data useful in handling phase transitions. The data are given as a function of temperature and pressure for single components and mixtures. Also links to Bubble Points, Dew Points, and Enthalpy-Pressure Diagram Pages. Surface Tension Data http://www.surface-tension.de Surface tension values of some common test liquids for surface energy analysis. The Radiation Chemistry Data Center of the Notre Dame Radiation Laboratory http://allen.rad.nd.edu/ Chemical property data (such as reaction rate constants, and redox potentials,) historic bibliographic information from the RCDC bibliographic database, and recent papers in radiation chemistry and photochemistry. Also includes an on-line continuation of the Biweekly List of Papers in Radiation Chemistry and Photochemistry. University of Alberta http://www.chem.ualberta.ca/courses/plambeck/p101.new/p0040x.htm Tables of chemical data for Fundamental Physical Constants, Relative Atomic Masses of the Chemical Elements, Molar Thermodynamic Properties of Pure Substances, Molar Thermodynamic Properties of Aqueous Solutes, Ionization Constants of Aqueous Monoprotic Acids, Ionization Constants of Aqueous Polyprotic Acids, Solubility Products of Slightly Soluble Salts, Stability Constants of Aqueous Complex Ions, and Aqueous Standard Reduction Potentials.

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