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  1. CCCBDB Computational Chemistry Comparison and Benchmark Database

    The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set ...
    inversion2
    entropy1
    Computational chemistry1
    ab initio1
    enthalpy1
    quadrupole1
    thermochemistry1
    vibrational frequencies1
    dipole moment1
    heat of formation1
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    polarizability1
    atomic charges0
    bond angles0
    bond length0
    molecular geometries0
    vibrational scaling factor0

    www.accyflor.com - 2009-04-02

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