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fix: Update ethane energy values in model.jk - #2

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caprilesport:update-ethane-model
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fix: Update ethane energy values in model.jk#2
caprilesport wants to merge 1 commit into
geem-lab:mainfrom
caprilesport:update-ethane-model

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Ethane/B97-3c/model.jk had unupdated values energy values (due to a prior scipy constants update in the uv migration), which causes three doctests to fail in io.py.

Ethane/B97-3c/model.jk had unupdated values energy values (due to a prior
scipy constants update in #799), which causes three tests to fail in io.py.
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