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IT S HERE Molecular modeling for YOUR desktop. Construct organic, organometallic and inorganic molecules. Obtain transition states from an extensive reaction database. Perform calculations using molecular mechanics (SYBYL, MMFF), semi-empirical ( A M I , PM3 including transition metals, MNDO, M N D O / d , AM1-SM5.4), ab initio (Hartree-Fock, MP2), density functional (SVWN, BP86). Display multiple model styles. Calculate energies, dipole moments, and atomic charges. Display electron densities, spin densities, electrostatic potentials, and molecular orbitals. Search conformations, determine equilibrium and transition-state geometries, and evaluate vibrational frequencies. Organize and analyze your results from a convenient spreadsheet. Contact us for a free demo CD.
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