October 24, 2020, 02:26:41 AM
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Topic: Some ideas for a WebMO based project?  (Read 181 times)

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Offline DamBam23

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Some ideas for a WebMO based project?
« on: October 16, 2020, 05:26:22 PM »
Hey there,

I am looking to do a project in WebMO, the guidelines are pretty vast, as long as I do something computational. I had interest in looking at pi backbonds or fluxionality, but WebMO can't seem to handle it.

Anyway, I look forward to hearing any ideas!


Offline Enthalpy

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Re: Some ideas for a WebMO based project?
« Reply #1 on: October 18, 2020, 07:41:48 AM »
You could compare some results with experimental data to check how inaccurate this software is.

Just the heat of formation for instance. I abandoned completely software computations for that as they are unusable. You can compare with data from Nist, or also from the CRC hdbk of chem and phys. Even if you correct the computer heat of formation by the heat capacity and if needed the heats of vaporisation and fusion, the error in unacceptable.

Or worse, the melting point, if this software dares a prediction. The discrepancy can be ludicrous.

Maybe this is not the suggestion you expected, but such comparisons would give you a healthy opinion about software reliability.

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