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Graphical User Interface Features: (RED items not available in Essential Edition) |
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New Reactions Dialogue provides tool for calculation reaction and activation energies |
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Improved File Structure allows for embedding external data files in native Spartan file format |
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Improved proton NMR plotting, new COSY and NOSY plotting now available |
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Import of experimental NMR and IR in JCAMP file format |
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Export of calculated NMR and IR in JCAMP file format |
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Expanded Transition State Library to more than 2000 reaction types |
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Discrete Property Maps for display of composite calculated surfaces (ESP Maps, for example) |
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Electron density surface optionally displayed as a % of total electron density (vs. isovalue) |
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New "Tumble" feature for display of molecule in rotation |
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Import/Export of multi-molecule MOL2 or SDF Files (including atomic charge data) |
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Substituent Definitions can now be used in SMD database searching |
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2D Thumbnails may now be included in Spartan spreadsheet |
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Vector quantities may now be stored in Spartan spreadsheet (and plotted) |
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