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Trident Molecular Properties: In addition
to energies, and geometries, Trident provides a number of valuable
properties. |
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Atomic Charges |
Atomic charges based on fits to electrostatic potentials. |
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Electrical |
Dipole moments, polarizabilities and hyperpolarizabilities (semi-empirical
methods only). |
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Additional QSAR
Properties |
Weight, Area, Volume, Symmetry Group, HOMO and LUMO Energies, Polar
Surface Area, LogP, Ovality, Hardness, and Electronegativity. |
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Solvation |
Aqueous solvation energies from SM5.4 or SM50R models. |
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Graphical Properties |
Electrostatic potential and ionization potential mapped onto electron
density surface as well as minimum and maximum values, graphical designation
of inaccessible regions on electron density surface, polar area determined
by electrostatic potential, electron density area and volume. |
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