Databases

Do you need Databases?
Check it out the following sites about Databases, or search Databases

» Computational Chemistry Comparison and Benchmark Database - Database of molecules with well established heat of formation, no atoms with atomic number greater than 17 (Chlorine,) and six or fewer heavy atoms and twenty or fewer total atoms.
» Dielectric Constant Reference Guide - Single page of several hundred chemicals, sorted by name, with associated dielectric constant.
» EMSL Gaussian Basis Sets - 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 - 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 - site at Berkeley also has selected kinetic rate constants and parameters for reactions involving the species included in their database.
» JPL Molecular Spectroscopy - 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) - 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.
» NIST Physical Reference Data - 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.
» National Institute of Standards and Technology WebBook - 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 a
» Naval Research Laboratory Electronic Structure Calculations Database - Band structure, total energy, density of states, and derived quantities for most Periodic elements, hydrides, carbides, nitrides, and oxides.
» Pseudopotentials - 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 - A literature database on ab initio MO calculations published in major journals of Chemistry, Physics and Computer Science since 1978.
» Quest Consultants - 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 - Surface tension values of some common test liquids for surface energy analysis.
» The NCI database -
» The Radiation Chemistry Data Center of the Notre Dame Radiation Laboratory - 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
» University of Alberta - 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
» William R. Wiley Environmental Molecular Sciences Laboratory - A collection of information obtained from ab initio electronic structure calculations, as well as related experimental data and literature citations. Java database interface.