Employing CoT prompt engineering boosts F1 scores, however, the improvement is more modest compared to RAG, and the fraction of executable files hardly increases. Based on previous literature , we expected larger performance improvements. We explain this marginal improvement by the LLM simply lacking knowledge about the desired chemistry simulation, making it unable to exploit the advantages of reasoning. Nevertheless, CoT is still valuable for its added explainability despite limited performance improvement. Combining RAG and CoT results in the highest fraction of executable files, but it yields worse F1 scores compared to solely using either RAG or CoT.