This project is read-only.
For successful processing of data, the following requirements should be met by the data file:
  • The file must be output from GaussView.
  • It must be in tabbed separated format.
  • It must have a description, and labels for the X-axis and Y-axis.
An example is shown below:
# IR Spectrum
# X-Axis:  Frequency (cm-1)
# Y-Axis:  Epsilon
#                  X                   Y               DY/DX
        0.0000000000        0.0000000000        0.0000000000
        8.0000000000        0.0000000000        0.0000000000
       16.0000000000        0.0000000000        0.0000000000
       24.0000000000        0.0000000000        0.0000000000
       32.0000000000        0.0000000000        0.0000000000
       40.0000000000        0.0000000000        0.0000000000
       48.0000000000        0.0000000000        0.0000000000
       56.0000000000        0.0000000000        0.0000000000
       64.0000000000        0.0000000000        0.0000000000
       72.0000000000        0.0000000000        0.0000000000
       80.0000000000        0.0997789569        0.0013045911
       88.0000000000        0.1110952789        0.0015326483
       96.0000000000        0.1244512499        0.0018170969
      104.0000000000        0.1403680151        0.0021764952
      112.0000000000        0.1595443853        0.0026372371

Last edited Jul 17, 2012 at 12:58 AM by BWHazel, version 1

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