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New/Improved Features in Spartan Student Edition
(over Spartan Student Edition 4): |
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INFASTRUCTURE: |
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Optional use of Tabs for multiple molecule representation
New Job Monitor with 3D molecular visualization provided during calculations
Improved/Refined display of spectra plots and plots from the Spartan Student Spreadsheet
Simplified requests for most commonly utilized graphical surfaces and composite maps
Simplified procedure for creating reaction sequences via the energy profiles
Improved color palette for specification of custom colors
File compression and overall reduction in size of .spartan files |
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GRAPHICAL USER INTERFACE: |
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New Display of calculated and experimental IR and proton an 13C NMR spectra
New single-click Orbital Energy Diagram display
New Ramachandran Plot for proteins returned from Protein Data Bank
New Clipping Plane allows for visualization beneath (inside of) calculated surfaces and maps
Visualization and quantified values for selected area of banded composite surface maps
Expanded Molecule Properties dialogue Thermodynamic properties (ZPE, S°, H°, G°, Cv now available)
New Database access: Spartan Spectra and Properties Database (SSPD) [link to SSPD page]
New Build from Database: National Cancer Institute (CACTUS) database can be used to build molecules by name lookup
Aqueous Solvation Energies, Highest Occupied & Lowest Unoccupied Orbital energies and polar surface area added to Molecule Properties dialogue |
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COMPUTATION: |
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New EDF2 density functional model
New empirical correction scheme for increased accuracy of calculated 13C NMR (sp3, sp2, aromatic, and sp carbons)
New Equilibrium Conformer (global minimum) task [MMFF only]
Pseudopotentials now available for HF, DFT, and MP2 calculations on heavy elements
Bond Orders now available to print to Output File
Expanded Molecular Mechanics Output file to include mechanics energy components (stretching, bending, torsion, electrostatic, vdW, etc.) |
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