If you have both observed and calculated VCD spectra, you can submit them here to calculate the spectrum similarity, Sv, thereby assessing the accuracy of modeled absolute configuration.
This web tool only calculates direct Sv, no shifting or scaling is applied. Thus, we recommend using functional PBEPBE with 6-31g(d) basis set for the DFT calculation.
When preparing your own files for submission, be aware that both spectrum are tap delimited text files with frequency and strength values in the 1st and 2nd column, respectively.
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