MP2 Calculation for Mg Open Metal Site, But gaussian and orca shows different results?

17 March 2025 0 7K Report

I was reproducing Gaussian Binding Energy results (which considered BSSE Energy) in Orca, especiall MP2 Calculation. but the results is too different. So, I want to know which part I missed in my Orca calculation.

I will upload the input file and results, Please let me know if Someone who are aware of this is here.

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