(Example): Request for new cross section - C2H2O ⭐

[AstroBrandt]

(Example request)
Hello,

I need the cross-section data for the molecule C2H2O (Ketene) for use in XXXXX. I have attached an input geometry. I don't need it especially fast, so I can wait for higher accuracy orbital calculations. [Or conversely: I would like to have a first estimation soon, could I get a quick calculation first?]

Thank you!
Person seeking data

[.mol data]

  ACD/Labs03221914022D

  3  2  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
M  END

[AstroBrandt]

[Example response]

Hi!

Since this is a simple molecule, it shouldn't take too long. I will update the database when I have the cross section computed, and add the file here.

Best,
Brandt

[AstroBrandt]

[Example response]
I have attached below the cross section file in the usual format (renamed as .dat for github constraints). The plot below shows the cross section. The cross section and all associated files will be added to the next database release.

[C2H2O.txt](https://github.com/user-attachments/files/23001954/C2H2O.txt)