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updated XOH NASA7 polynomials

Open kirkbadger18 opened this issue 6 months ago • 2 comments
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Matt found a lower energy structure for XOH on Pt(111). The previous structure was in the hallow site, and this new structure was a bent structure over the atop site. I reran this calculation with the settings Bjarne and I have been using and saw this structure is 0.135eV lower in energy. Here I am just updating the NASA7 polynomial for this species over Pt(111).

kirkbadger18 avatar May 01 '25 15:05 kirkbadger18