Spartan'16 is the latest release of Wavefunction's flagship Spartan line. In addition to the performance, stability, and functionality provided by more than 25 years of professional software development, the following New Features have been added.

Click here for itemized New Feature List (pdf file)

   
  New Graphical User Interface Features:
  Extensions to 2D builder, now includes Periodic Table, Common Groups, and collection of Ligands, for support of building inorganic and organometallic systems in 2D.
Transition state searching is now supported in the 2D/Sketch builder.
3D builder is now able to fuse rings.
Import/Export of experimental IR, Raman (.dx format).
Import/Export of experimental NMR (.cml format).
When saving as .sdf file, optionally include all data posted into the Spartan spreadsheet.
Spreadsheet "Add" button accesses the same properties as the Molecule Properties dialog.
spacer Reactions Dialog now includes a "Balance" reaction button.
Enhanced biopolymer visualization styles.
Access/Search ChemSpider site data via InChi search for any molecule.
Improved Help tool offering automatic suggestions for common calculation issues.
Automatic R/S Chiral Center Inversion feature (Now an icon)
IUPAC names and 2D drawings for all molecules in the SSPD.
Display User-defined annotations.
Optionally view graphical property maps on red-white-blue color scale.
Toggle between default and absolute property ranges for property maps.
Improved/refined program icons in GUI and Spectra pane.
 
New Computational Enhancements:
Completely retooled density functional calculations, now choose from the standard menu items:
B3LYP, EDF2, ωB97X-D, M06-2X, and BMK, or from an extended collection:
  GGA functionals: B86PW91, BLYP, BPW91, B97-D2, SOGGA11, PBE-D3, VV10
  GH-GGA functionals: B3LYP, B3LYP-D3, EDF2, B3PW91, B97-3, MPW3LYP, SOGGA11-X
  RSH-GGA functionals: ωB97X-D, , ωB97X-V, , ωB97X, CAM-B3LYP, N12-SX, LC-VV10
  mGGA functionals: B97M-V, M06-L, BMK, M11-L, TPSS-D3
  GH-mGGA functionals: M06-2X, M06, M08-HX, M08-SO, MPW1B95
  RSH-mGGA functionals: M11, , ωB97M-, ωB97X-V, MN12-SX
Functionals may be customized and additional functionals specified via keyword
New Wave-function based advanced correlated models:
  G3(MP2)elect, G3elect, G4(MP2)elect, G4elect, G4
Full TDDFT available for excited state calculations
Seamless procedure for calculation of NMR Spectra for flexible molecules
3rd generation empirical correction for NMR shifts from both B3LYP and ωB97X-D at 6-31G* and 6-311G*
Extended Basis Sets:
 

Pople: STO3G, 3-21G, 6-31G*, 6-31G**, 6-31+G**, 6-311G*, 6-311+G**, 6-31G(2d,p), 6-311+G(2d,p), 6-311+G(2df,2p), 6-311+G(3df,2p)

  Dunning: cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, aug-cc-pVTZ, cc-pVQZ, aug-cc-pVQZ
  Ahlrichs/Weigend: def2-SV(P), def2-SVPD, def2-TZVP, def2-TZVPPD, def2-QZVP, def2-QZPPD
   
New Database Enhancements:
ωB97X-D database (≈275,000 compounds). Structures and NMR spectra using 6-31G* basis set and energies using 6-311+G(2df,2p) basis set. An additional collection of EDF2/6-31G* molecules has also been added bringing the total to ≈275,000 for this model as well. All SSPD entries include proper IUPAC names (a collection of ≈3,000 common names for select molecules is also included) along with a 2D-Drawing (accessible from the properties dialogue). All Spartan'16 includes an ≈ 6,000 molecule subset of the SSPD, the full SSPD with over 550,000 entries is available with the Spartan’16 Parallel Suite.