Databases
Bulk Density Chart
Densities in standard and metric form, grouped by first letter of the product.
Dielectric Constant Reference Guide
Single page of several hundred chemicals, sorted by name, with associated dielectric constant.
EMSL Computational Results DataBase
A collection of information obtained from ab initio electronic structure calculations, as well as related experimental data and literature citations. Java database interface.
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 Mole…
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.
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 q…
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 cours…
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…
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.
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, n…
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…
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 B…
Surface Tension Data
Surface tension values of some common test liquids for surface energy analysis.
The NCI database
Theory and molecular simulation of aqueous electrolytes systems at extreme conditions of chemical, geochemical, and environmental interest.
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 radiat…
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 Therm…
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