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NIST dataset #100

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RichRick1 opened this issue Aug 7, 2024 · 1 comment
Open

NIST dataset #100

RichRick1 opened this issue Aug 7, 2024 · 1 comment

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@RichRick1
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When I'm trying to load energy for the hydrogen (and lithium) ion(s), and None type is returned:

Here is a code I'm trying to run:

h_neutral = load(elem='H', charge=0, mult=2, dataset='nist')
h_neutral = h_neutral.energy

h_minus = load(elem='H', charge=-1, mult=1, dataset='nist')
h_minus = h_minus.energy

in here, h_minus is just a None value. Same is happening for the Lithium ion.

I'm not sure what's wrong is here, but maybe you can guide me guys.

@PaulWAyers
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Weren't we going to put the anion data from this work in the NIST data? It's not technically NIST, but it's similar quality (hand-curated). One could also just take the anion data from wikipedia electron affinity values. Electron configurations are not clear, but can be assumed to be from the isoelectronic neutral.

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