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test catalyst info
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@pregHosh
pregHosh committed May 20, 2024
1 parent 7460253 commit 20cfc3a
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Binary file added test_cases/hydroformyl_selectivity/reaction_data_test.xlsx
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84 changes: 84 additions & 0 deletions test_cases/hydroformyl_selectivity/xyz/rh-l5-struc2_opt.xyz
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96 changes: 96 additions & 0 deletions test_cases/hydroformyl_selectivity/xyz/rh-l5-struc3_opt.xyz
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96 changes: 96 additions & 0 deletions test_cases/hydroformyl_selectivity/xyz/rh-l5-struc4b_opt.xyz
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96 changes: 96 additions & 0 deletions test_cases/hydroformyl_selectivity/xyz/rh-l5-struc4l_opt.xyz
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