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Author: Subject: Molcalc: A nice website i found i think could benefit the forum
Σldritch
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[*] posted on 15-11-2021 at 02:05
Molcalc: A nice website i found i think could benefit the forum


Have anyone else checked out this website? Not only is it a useful teaching tool, i think it could really help forum debates reach new depths because links to structures are possible. For example here are some interesting minima i found:


If you couldn't tell i've been having way to much fun with this program when i should be learning to use GAMESS or something else instead but it means i can give this advice: molcalc seems fairly accurate except when it comes to strained compounds and halogens heavier than chlorine in positive oxidation states. I guess it is bad for all fourth row elements and below including the p-block even though it allows the use of some of them. It can take some funny tricks to get bonds you want too.

Ideally something like this would be integrated into the forum but i couldn't possibly ask for such a thing.
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fredsci93
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[*] posted on 15-11-2021 at 12:37


Never used that before it looks really cool though. Thanks for the link :)
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j_sum1
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[*] posted on 15-11-2021 at 14:50


Very similar in concept to webmo (https://www.webmo.net/demoserver/cgi-bin/webmo/login.cgi).
(I use the demo web version regularly and also the phone app that animates vibations which the demo version does not,)

It seems that molcalc has a few features missing on webmo and looks to be more robust in its calculation methodology.
OTOH, webmo is a cinch to use and is great for being able to produce graphics of molecules really quickly.

I will bookmark this new find and probably use both.
Thanks.
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