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New Graphical User Interface Features:
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Tab-based visualization option for multiple open documents
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Tool-bar customization options for display of user-specified icons
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Orbital Energy Diagram provides display of occupied and unoccupied molecular orbitals, accessible from a single and convenient energy diagram table
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Refined Surfaces Dialogue, with a new menu for most commonly used graphical models
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Surface Clipping feature accessed via Surface Properties Dialogue allows for visualization inside calculated graphical models
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Calculation of Selected Area feature for composite maps accessed via the Surface Propertied Dialogue
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QSAR and Thermodynamic properties available in the Molecule Properties Dialogue
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Access to the Spartan Spectra and Propertied Database (SSPD) including IR and NMR spectra, molecular and atomic properties, and QSAR descriptors
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NMR Spectra Display now includes DEPT, HSQC, and HMBC
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Datamining, Statistical Analysis, and Plotting features available for the Spartan Molecular Database (SMD) and Spartan Spectra and Propertied Database (SSPD)
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Formula Editor Dialogue allows user to easily specify custom queries of the Spartan Molecular Database (SMD) and Spartan Spectra and Propertied Database (SSPD)
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Automatic Name Search of Wikipedia available from the Database Preview Dialogue
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New Computational Enhancements:
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Calculation of Raman frequencies and intensities, Display of Raman Spectra for Hartree-Fock and DFT models |
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Correction scheme for calculated NMR chemical shifts (EDF2 model) provides accuracy to ~ 1.7-1.8 ppm
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The T1 thermochemical recipe has been extended to incorporate molecules containing silicon and phosphorous
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Gradients have been implemented for RI-CIS(D) allowing for equilibrium geometries of excited states
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Vibrational frequencies have been parallelized for Hartree-Fock and DFT (parallel version only)
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Raman spectra can be calculated for Hartree-Fock and DFT
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Full 64-bit implementation has been completed and is available for Windows and Linux
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