How to fix the defect after optimized the geometry of a modified ZIF..?

30 January 2024 0 1K Report

Hello everyone,

I am a beginner in computational studies. Little familiar with Material Studio. I modified the ZIF-8 structure with an ethyl group. After modification, when the geometry was optimized, it showed defects (missing atom, disorder in bond, missing ligand). If anyone can help me optimize the geometry accurately, I can proceed with my thesis. I look forward to expert assistance.

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