On Tue, Jul 25, 2017 at 3:34 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > This sounds great, we can get the optimized structure, and some
> properties, but I don't see mention of orbital data - is that possible at
> this stage? This sounds like a great resource, and something we should
> integrate.
>
> If you have the PubChem CID number, it’s possible to access the
> XZ-compressed raw output file:
> http://pubchemqc.riken.jp/Compound_000000001_000025000/
> 000000001/000000001.b3lyp_6-31g(d).log.xz
>
> Ah, that is great, 000000001 is the PubChem CID repeated in the three
locations? Great resource, thanks for the pointers.
Marcus
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