Paola Benavides

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Questions related from Paola Benavides

Why is there a difference of 1Da in calculated vs experimental mass spectrum?

Hello, I'm working with highly charged supramolecular systems and there is a discrepancy of one unit between my experimental and calculated data. I'm using ChemCalc to calculate the mass spectrum...

08 June 2023 7,811 0 View

How to do optimization Zn and Pd porphyrin in Gaussian?

Hi, I am working on the optimization of metal porphyrins, using different basis set for the organic (B3LYP/6-31G) and the metallic part (LANL2DZ). I don't know why the calculation isn't...

14 February 2023 3,125 5 View