Computational Chemistry Comparison and Benchmark DataBase Experimental and computed (quantum mechanics) thermochemical data for a selected set of 1899 gas-phase atoms and small molecules. Tools for comparing experimental and computational ideal-gas thermochemical properties. Vibrational Frequencies, Rotational Constants, Electric Dipole, Electric Quadrupole, Polarizabilities Molecules in the CCCBDB mostly have the following constraints: >Well-established experimental heat of formation. >Atoms with atomic number less than 36 (Krypton) with only a few transition metals. >Less than nine heavy atoms and twenty or fewer total atoms. #Computational #Chemistry #Database #Crystal #Material #Science #India Webpage: https://ift.tt/2kOEaAr Bengaluru: June 05, 2018 at 11:42PM |
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