Data Base on Results of Quantum Chemical Calculations. II

Abstract

There have been many theoretical studies which used quantum chemical calculations. Supporting information including optimized structures, energies and so on are summarized and freely accessed via homepages of scientific journals. It is, however, difficult to find data which we want to see and use in our works or education. We have been developing a data base concerning with results of quantum chemical calculations called QMRDB. The data base includes (1) name of molecule and its chemical structure, (2) keywords for data searches, and (3) outputs of the Gaussian03 program. The outputs were stored after new calculations with the same keywords which specify molecular orbitals, MKS charges, frequency calculations and so on. It is possible to search desired data using of keywords as well as the structure of molecules specified by SMILES word, MDL Mol File and input of the Gaussian03 program.