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Spartan Molecular Properties: In addition
to energies, equilibrium and transition-state geometries and frequencies,
Spartan provides a number of valuable properties. |
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Atomic Charges |
Mulliken and Natural Bond Orbital Charges are available as are charges
based on fits to electrostatic potentials. |
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Thermodynamics |
Enthalpies, entropies and free energies as well as isotope effects,
based on calculated geometries and vibrational frequencies. |
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Electrical |
Dipole, quadrupole and higher moments, polarizabilities and hyperpolarizabilities. |
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Solvation |
Aqueous solvation energies from SM5.4 model. |
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