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Tasks Performed by Spartan'06 for Windows: (Items
in RED are not available on Spartan'06
Essential Edition.) con't |
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Energy |
Equilibrium
Geometry |
Transition
State Geometry |
Intrinsic
Reaction Coordinate (IRC) |
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Molecular Mechanics |
X |
X |
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Semi-Empirical |
X |
X |
X |
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Hartree-Fock |
X |
X |
X |
X |
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Density Functional |
X |
X |
X |
X |
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MP2, RI-MP2 |
X |
X |
X |
X |
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MP3, MP4, LMP2 |
X |
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Advanced Correlated |
X |
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Thermochemical Recipes |
X |
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Excited States |
X |
X |
X |
X |
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IR
Spectra |
NMR
Spectra |
UV/vis
Spectra |
Conformation |
Energy
Profile |
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Molecular Mechanics |
X |
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X |
X |
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Semi-Empirical |
X |
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X |
X |
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Hartree-Fock |
X |
X |
X |
X |
X |
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Density Functional |
X |
X |
X |
X |
X |
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MP2, RI-MP2 |
X |
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X |
X |
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MP3, MP4, LMP2 |
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Advanced Correlated |
X |
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Thermochemical Recipes |
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Excited States |
X |
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X |
X |
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