I am going to calculate the proton affinity for my molecules. To make sure my calculations were correct, I worked on the formic acid that was studied in an article, but unfortunately, the results of my calculations are different from it. I would appreciate it if someone could help me find out where the problem is.
The output file formic-acid-H has a significantly high imaginary frequency (-568.02 cm-1), making it not a ground state. Locate the ground state first, then calculate the PA from there.
Dear Bijoy, Thank you for your reply. Could you send me your calculation? This is just an example. I would like to check my calculations with your suggestion. Please do not pay attention to the negative frequency at all.
Please check your inputs, the first one does not correspond to formic acid (the formula of formic acid is HCOOH, or stoichometry CH2O2); instead, what you have is formaldehyde (CH2O). I did not check the other two. Btw, why calculating hydrogen? If you want to calculate proton affinity of a molecule, only the proton (H+) is involved. Proton does not contain any electron. Enthalpy of the proton is (5/2)RT.
Dear Danijela Barić, thank you for your response. this is an example. please forget this case. I am going to calculate the PA of some species. Do you have any examples on your side, and send me the calculation?
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