Greetings!

First of all, this is just the output summary generated by Gaussview. It may be blank for some (or all) results if your calculation didn’t finish properly or if certain print options were selected. Please open the output file in a text editor (such as vi, vim, etc.) and double-check if the calculation completed. If it did, the file should contain a section with the total energy and other relevant properties. It’s always a good idea to check the output file whenever something doesn't go as expected.

Hope it helps.

What is the sense of total enrgy in quantum chemistry?

You need to check carefully about the introduction of basis. The question is that when you rise to 4+, there is no electrons left in Sn (I suppose it is Sn).

Here is the link for how SDD basis. Institute for Theoretical Chemistry (uni-koeln.de). I don't know which version it is in Gaussian. It seems to be something like ECP46SDF, which means the first 46 electrons are regarded as potential, and calculate the wavefunction of the left electrons. If it is 4+, there is no electrons left to calculate. Of course there is no electron energy. If you want to make it run, you can try some other basis sets like def2-qzvp.

Another thing to mention, you calculation is very strange. Your method may not give you right answer. Calculation of one atom is rare. And normal method (like b3lyp) can not describe the metal atom well. There maybe also multi-reference questions. Can you tell me what is your aim?

Thank you very much for your assistance.

I am currently comparing the interactions of various molecules in their 4+ or 2+ charge states by examining their binding energies. For example, I am looking at the binding energy between Pb and other molecules in PbCl₂. To ensure a consistent comparison across different atoms, I assumed that using the same basis set would be appropriate. Therefore, I have been using SDD and LANL2DZ, as they seem suitable for heavy metal atoms.

While I have successfully calculated binding energies for several 4+ charged atoms, I am having trouble obtaining accurate results specifically for Tin.

Thank you again for your support.

Best regards,

Jihyun Kim Two concerns.

If you want to calculate the bond energy of PbCl2 in solid, Gaussian can not give you the right answer. You need some others like VASP or CASTEP.

For SDD, they have some different core potential of tin, you can try that with less core electrons.