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Spartan Molecular Properties: In addition
to energies, equilibrium and transition-state geometries and frequencies,
Spartan'06 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 IR vibrational frequencies. |
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Electrical |
Dipole, quadrapole and higher moments, polarizabilities (including
alpha, beta, and gamma terms). |
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Additional Properties |
Weight, Area, Volume, Symmetry Group, HOMO and LUMO Energies, Polar
Surface Area, LogP, Ovality, Q-Minus, Q-Plus, Electronegativity and
Hardness |
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Solvation |
Aqueous solvation energies from SM5.4 or SM50R models. An additional
mixed MM/QM procedure is also available. |
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NMR Calculations |
Chemical shift calculations are now available for Hartree-Fock and
new in Spartan'06, DFT models are also available. Future development
will implement coupling constants. |
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UV/vis Spectra |
Vertical excitation spectra based using either CIS/CIS(D) or Time
Dependent DFT models is provided. |
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