Quantum Chemistry Literature Database

A free database of references to molecular ab initio and density-functional calculations is the Quantum Chemistry Literature Database at qcldb2.ims.ac.jp. 

Tel. 81-3-5978-3601, 81-3-5978-3622, fax 81-3-5978-3600 Quantum Chemistry Literature Database with bibliographic information on more than 25,000 papers reporting ab initio atomic and molecular calculations since 1978. Distributed on magnetic tape searching software runs on FACOM, HITAC, Hitachi, Sony, Hewlett-Packard, IBM, Silicon Graphics, Sun, and VAX. NQRS database with nuclear quadrapole resonance speara NQRS PC SEARCH software. PCs. 

Information derived from the database of the Chemical Abstracts Service, Columbus, Ohio, and the Quantum Chemistry Literature Data Base, Okazaki, Japan. See, e.g., Y. Osamura, S. Yamabe, F. Hirota, H. Hosoya, S. Iwata, H. Kashiwagi, K. Morokuma, M. Togasi, S. Obara, K. TanaLca, and K. Ohno, Int.J. Quantum. Chem., 18,393 (1980). QCLDB—Quantum Chemistry Literature Data Base—A Trial. 

For applications in the curriculum, we take the term molecular modeling to be synonymous with molecular display and molecular mechanics calculations. In the wider research literature the term is much more all encompassing than this, so that it can include quantum chemistry and the use of X-ray databases to generate structures." ... 

As illustrated in Fig. 1, there are essentially four methods for obtaining thermochemical data for the species in our reaction mechanism. The first choice is to find the needed data in databases or in the literature in general. This includes both published experimental data and published quantum chemical calculations, which can also be a reliable source of thermochemical data. If no information on a substance is available in the literature, one should consider whether it can be treated by group additivity methods. If a well-constructed group additivity method is available for the class of molecules of interest, the results, which can be obtained with minimal effort, will be comparable in accuracy to those from the best quantum chemistry calculations. If group additivity is not applicable to the molecules of interest, then we may want to carry out quantum chemistry calculations for them, as discussed in detail in an earlier chapter. In some cases, the effort required to carry out the quantum chemical calculations may not be warranted, and we may want to make coarser, empirical estimates of thermochemical properties. 

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