| Energy | Determine total energy (Hartree-Fock, DFT, MP2), heat of formation (semi-empirical and T1) or strain energy (molecular mechanics with MMFF94). |
| Equilibrium Geometry | Determine closest local minima (equilibrium geometry), same models as above with the exception of T1.
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| Transition State Geometry | Isolate transition-state geometries associated with chemical reactions, same models as above with the exception of MMFF94 and T1. |
| Calculate and Plot IR Spectra | Calculate and plot normal-mode vibrational frequencies. Useful in establishing whether or not a geometry corresponds to an energy minimum or to a transition state. |
| Calculate and Plot NMR Chemical Shifts | Chemical shifts from B3LYP and EDF2 models. Used in conjunction with experimental NMR to establish/validate a molecule's identity. |
| Energy Profiles | Scan one or more geometrical coordinates. Used to locate a transition state along a reaction coordinate and to analyze conformational energy changes. |
| Equilibrium Conformer | Search conformational space to determine the global minimum from among a molecule's possible conformations (MMFF94). |
| Conformer Distribution | Search conformational space to return a collection of low energy conformers (MMFF94).
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Molecular Orbitals
| Highest Occupied and Lowest Unoccupied molecular orbitals (and additional MO's, including an orbital energy diagram).
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Graphical Models
| Electrostatic Potential Maps, Local Ionization Potential Maps, |LUMO| Maps, and Spin Density Maps.
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Spreadsheets and Plotting
| Spreadsheets available for data organization (includes linear regression module), IR, NMR, and custom plots available.
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