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Change units for IR spectra calculation #82

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bastonero opened this issue Nov 27, 2024 · 0 comments
Open

Change units for IR spectra calculation #82

bastonero opened this issue Nov 27, 2024 · 0 comments

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@bastonero
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The current units for IR are not given as unitless values (plus, the intensities are probably wrongly documented, they possibly miss a 1/frequency_units).
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@bastonero