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I am trying to find the standard atomic orbital energy of all elements.
Here is the data I found in some old books:
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I am looking for some more modernized data, I tried to look for the data in the CRC book, but didn't find anything.
My question is:
Where could I find the standard atomic orbital energy data?

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    $\begingroup$ It's difficult to answer this until you define "standard atomic orbital energy" Hartree-Fock? Something else? $\endgroup$
    – Ian Bush
    Nov 3, 2023 at 5:22
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    $\begingroup$ Also units are always important. Looks like electron volts. It would be good to specify $\endgroup$
    – Ian Bush
    Nov 3, 2023 at 5:44
  • $\begingroup$ How old are the books you've already looked at? It's hard to 'update' something if you don't know how old your previous information is... $\endgroup$ Nov 8, 2023 at 6:48

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NIST is a reasonable place to start. They've posted data from electronic structure calculations using DFT online (Ref 1) . However it looks like you might need to scrape the site to extract the desired information and assemble it into a table, or find a secondary reference or website that has done that for you already. Note also the link within the reference does not exist but will forward you to the current page.

Reference

  1. Kotochigova, S., Levine, Z.H., Shirley, E.L., Stiles, M.D., and Clark, C.W. (2003), Atomic Reference Data for Electronic Structure Calculations (version 1.3). [Online] Available: http://physics.nist.gov/DFTdata [year, month day]. National Institute of Standards and Technology, Gaithersburg, MD.
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    $\begingroup$ There is a periodic table of the results at nist.gov/pml/… But note these results will not agree with the table above, for instance the LDA value for the 1s eval of H is given as -0.233471 Hartree = -6.35 eV presumably due to the lack of self-interaction correction. We need to know what approximation is meant by "standard atomic orbital energy", especially for elements with Z>1 where orbitals don't really exist. $\endgroup$
    – Ian Bush
    Nov 3, 2023 at 8:20
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    $\begingroup$ @IanBush Regardless of what level of theory the OP chooses as a reference, a problem with the NIST data may be that it only lists energies for occupied orbitals whereas the table in the question lists excited ones as well. $\endgroup$
    – Buck Thorn
    Nov 3, 2023 at 8:35
  • $\begingroup$ Is there any experimental data for orbital energy of single atoms? Like in this page graylark.com/eve/orbital-energies-table.html $\endgroup$
    – Jack
    Nov 4, 2023 at 4:55
  • $\begingroup$ @Jack Well you can't use straightforward PES as given on that site to measure an energy to ascribe to unoccupied orbitals. But remember that orbitals do not exist when Z>1, they are only an approximation. And there are many, many approximations, both experimental and theoretical so to answer your question you need to tell us which one is "standard" $\endgroup$
    – Ian Bush
    Nov 4, 2023 at 9:23
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    $\begingroup$ @Jack It might help to know more about how you intend to use the information or why you need the information. At present it seems like you want experimental data on the energy of the highest occupied atomic orbitals, ionization energies, or something similar, but originally it seemed you wanted tabulated data on atomic orbital energies computed theoretically. $\endgroup$
    – Buck Thorn
    Nov 4, 2023 at 13:14

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