Notice

SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software packages like ORCA, Gaussian03, Gaussian09, Gaussian16, Turbomole (escf, ricc2 tested only up to version 6.7),  NWChem, ADF 2014, DALTON, or Grimme´s sTDA software (simplified TDDFT).

SpecDis can visualize the computational results and has several possibilities to further process the spectra. Some of the features of SpecDis are:

• compare calculated ECD/UV, ORD, or VCD/IR spectra directly with experimental data (up to 5 curves)
• Gauss and Lorentz curve generation
• provide an enantiomeric ECD/VCD spectrum
• applying a "UV shift" or a scaling factor for VCD/IR
• arithmetic or Boltzmann weighted summation of spectra
• determining a similarity factor
• plot spectra with gnuplot in a "what you see is what you get" manner
• export spectral curves as *.xy files that can be processed with other software like Excel or Origin
• plot UV and CD traces of HPLC runs
• automatic extraction of heats of formation and spectral data from output files
• preliminary handling of ORD calculations with Gaussian03 and Gaussian09
• Boltzmann weighting of ORD values
• Similarity Factors for ECD/UV and VCD/IR spectra