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Spartan Molecular Properties: In addition
to energies, equilibrium and transition-state geometries and frequencies,
Spartan Student Physical Chemistry Edition provides a number of valuable
properties. |
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Atomic Charges |
Charges are available 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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Electronic |
Dipole and higher moments available from quantum chemical calculations. |
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Solvation |
Aqueous solvation energies from SM5.4 model. |
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Additional |
HOMO and LUMO energies are calculated. Volume, area, and polar surface
area are determined. |
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