Science: Chemistry: Physical: Databases

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.

The values of the fundamental physical constants provided at this site are recommended for international use by CODATA and are the latest available.

site at Berkeley also has selected kinetic rate constants and parameters for reactions involving the species included in their database.

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.

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.

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.

Band structure, total energy, density of states, and derived quantities for most Periodic elements, hydrides, carbides, nitrides, and oxides.

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.

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.

A literature database on ab initio MO calculations published in major journals of Chemistry, Physics and Computer Science since 1978.