Questions abou H6 C10 mol-23885 and EA/IE


#1

Hi, Material Project team. I am a new user of material project. I have a problem tha i can not solve, so i hope i can get your help.

I find that the H6 C10 molecule (mol-23885) dose not have EA, i do not know if it means this molecule does not have a EA or other reasons. And when i enter the mol-23885 website, i find that the molecule changes into H7 C3 S.

Besides, i find that H4 C8 N2 (mol-24163) dose not have EA too, and H7 C8 N1 (mol-24215) dose not have EA and IE.


#2

Hi 11129, sorry for the late reply,

I’m not particularly familiar with this part of our infrastructure, but it looks like the EA value we have in our database may be wrong due to a bug in the calculation software, which is why I suspect it is not shown. Also, it appears there’s a duplicate task-id for mol-23385, which is why the web page directs to the wrong molecule for mol-23385. We’ll look into both of these issues further and get back to you.


#3

Thank you for your help, your answer and material project help me a lot.

Best wishes