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Spartan'08で新たに加わった機能の一覧です。
新機能リスト(英文)はここ(New Feature List)をクリック(PDFファイルが開きます。)

   
  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)
   
New Reactions Dialogue provides tool for calculation reaction and activation energies
Improved File Structure allows for embedding external data files in native Spartan file format
Improved proton NMR plotting, new COSY and NOESY plotting now available
  Import of experimental NMR and IR in JCAMP file format
Export of calculated NMR and IR in JCAMP file format
Expanded Transition State Library to more than 2000 reaction types
Discrete Property Maps for display of composite calculated surfaces (ESP Maps, for example)
spacer Electron density surface optionally displayed as a % of total electron density (vs. isovalue)
New "Tumble" feature for display of molecule in rotation
Import/Export of multi-molecule MOL2 or SDF Files (including atomic charge data)
Substituent Definitions can now be used in SMD database searching
spacer 2D Thumbnails may now be included in Spartan spreadsheet
spacer Vector quantities may now be stored in Spartan spreadsheet (and plotted)
   
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)
   
  溶媒モデル SM6 and SS(V)PE continuum models now available.
     
  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)].

     
  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.
     
  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.
     
  NMR Improvements in the form of correction factors to C13 chemical shifts has been implemented reducing the mean absolute error to within ~ 2ppm.