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A selection of free and commercial calculation utilities for chemical descriptors that are used to calculate and to develop methods for chemical property calculations (QSPR - quantitative structure-property relationship) or chemical activity (QSAR - quantitative structure-activity relationship) calculations.
Experimental and computed (quantum mechanics) thermochemical data for a selected set of 1799 gas-phase atoms and small molecules. Tools for comparing experimental and computational ideal-gas thermochemical properties. From the National Institute of Standards and Technology.
A National Science Foundation sponsored initiative to develop an integrated cyber environment to address the simulation needs of molecular sciences. The proposed infrastructure will provide reference data organizers and generators as well as workflows for automatic parameterization of Molecular Mechanics (MM) Force Fields as well as Semi-Empirical (SE) methods.
Calculate 22 physical properties for carbon compounds containing beteween 2 and 12 carbons as long as they are not aromatic or contain halogens. You may want to compare results here to the data in the Predicted Properties section of the substance's SciFinder Scholar record.