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GUIに関連する新機能（赤文字表記はSpartan'08 Essentialでは利用できません） |
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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 NOESY 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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計算エンジンの新機能（赤文字表記はSpartan'08 Essentialでは利用できません） |
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溶媒モデル |
SM6 and SS(V)PE continuum models now available. |
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RI-CIS(D) |
Resolution of the Image CIS(D) available with an order of magnitude speed increase for energy and a factor of 3 speed increase for structure [over CIS(D)]. |
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New DFT Functionals |
Non-empirical GGA functional PBE has been implemented. ωB97X-D, M05, M06, Slater-Dirac, Vokso-Wilk-Nusair, Perdew-Zunger, Wigner, Becke88, Gill96, Gilber-Gill99, Lee-Yang-Parr, Perdew86, GGA91, BMK, EDF1, and EDF2 are now available. Additionally, custom specification of exchange and correlation is included. |
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Thermochemical Recipes |
The T1 procedure has been improved to provide heats of formation within 2 kJ/mol (RMSD) of G3(MP2) with speed and performance enhancements enabling routine calculations on molecules up to ~ 500 amu. |
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NMR |
Improvements in the form of correction factors to C13 chemical shifts has been implemented reducing the mean absolute error to within ~ 2ppm. |
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