Right-clicking within the file list brings up a menu with the following options which also modify the values in the Weight column: Y Offset (%): This option allows you to shift the Y-axis for the data by the amount you specify, expressed as a percentage.Ĭhecking the Use Boltzmann Populations as Weights box will set Boltzmann weighting for all items and remove Weight column from table.By default, GaussView will weight all data sets at 1. Weight: This displays the weight given to each molecule’s data in the plot.Pop.: This displays the conformer’s contribution to the Boltzmann population. ID: Identification number for the set’s Boltzmann group (see below). When free energies are not available, the label changes to Energy and the field displays the total energy. Free Energy: This displays the free energy of the molecule.Data Name: Contains a string describing the data set (used for plot legends).Molecule: This displays the name of the output file.This column may be used to restore the original ordering. ID: This displays the identification number given to the file.The presence of the Combination data is controlled by its Plot Style ( None hides it). For the combination plot, the Active box controls whether this data is considered when GaussView determines plot scaling.
Inactive data does not contribute Boltzmann Populations calculations. Active: Whether the data set is included in the plot.The leftmost columns in the file list are as follows: The Combination region below the list contains the options for modifying the plot line corresponding to the combined and (possibly) weighted data.Any changes made will apply to all selected items. You can select multiple data sets using the control command and shift keys. The list may be sorted by clicking on any column header. The spreadsheet-like list contains controls for each available data set.
The Mixture Editor dialog is used to modify plots when more than one data set is plotted. This feature is controlled via the Mixture Editor.Įxample Spectra Plot for Multiple Data Sets This version of GaussView includes an greatly enhanced facility for displaying multiple spectra on a single plot.
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