Questions tagged [benchmarks-or-comparisons]

Questions like "which is better A or B?" or requests for benchmarks, such as "is MP2 on average expected to give relative energies with an accuracy of better than 3.7 kcal/mol"?

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Which is better for binding energies: DFT-D3 or RI-MP2?

I am trying to calculate the binding energy of a small molecule with an underlying surface. I have used B3LYP-D3BJ (as implemented in ORCA) at def2-TZVP basis set to optimize the geometry of the VdW ...
Hemanth Haridas's user avatar