Updates and additions to Pt(111) adsorption correction tree#717
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kirkbadger18 wants to merge 7 commits intoReactionMechanismGenerator:mainfrom
Open
Updates and additions to Pt(111) adsorption correction tree#717kirkbadger18 wants to merge 7 commits intoReactionMechanismGenerator:mainfrom
kirkbadger18 wants to merge 7 commits intoReactionMechanismGenerator:mainfrom
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…istry and to resolve bugs in computing the values previously
… were duplicated, but children were not
…ouble or tripple bonds
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I have taken the thermodynamics data from the new and existing species in the Pt(111) thermodynamics library and updated the adsorption corrections for Pt(111). The new workflow was used as described here. To build these adsorption corrections I used the data and python scripts in the following folder:
thermo_PR_data.zip
There are 4 sources of changes to existing nodes.
In addition to the changes to existing nodes, new nodes were added to handle new types of chemistry in the new nitrogen species. The new trees can be visualized by the following images:


