I just got an email from WolframAlpha, particularly about their chemistry interface which is introduced here an here. WolframAlpha is something like an encyclopedia with added functions from Mathematica.
The program can for example easily solve the limit from last post. It seems like a nice free alternative for people who do not want to get a Mathematica license.
It also seems to have enough artificial intelligence to recognize what you want even without strict syntax, for example for this integral.
I am impressed by the mathematics things because I don't know of anywhere else where you can do such symbolic math for free. The chemistry part is also nice because it is all integrated and web based but most of the functionality is also provided by other free programs.
Here is what happens if you enter a sum formula. It nicely presents you the molecular weight and composition.
If you enter a substance like camphor that is in their database than you get a fact sheet. Of course the thing to compare it with, is the wikipedia entry. Most of the numbers are similar. For some reason the NFPA labels are different. I guess the advantage of Wolfram is that it has a more uniform appearance, wikipedia is probably more extensive. And I don't know which one is more accurate.
The tool also does some nice stoichiometry like telling me how many moles are in 5 grams of 95% camphor. There is also a reaction editor, e.g. it balances sodium + water > hydrogen + NaOH. It even computes a reaction enthalpy but it tells me that the reaction is strongly endothermic. Are just all the signs switched? I mean regular inorganic compounds should not have positive formation enthalpies?
To conclude: WolframAlpha seems to be a nice tool because it combines encyclopedia functionalities with mathematics. The chemistry part also offers good functionalities but nothing really new. If you have any suggestions I am sure they are happy to hear from you at their blog.
Reviews of Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

Really late posting this. The paper is already out at JCP. Here are the
reviews for the record.
Reviewer #1 Evaluations:
Recommendation: Revision
New Poten...
1 week ago
1 comment:
interesting; http://www.wolframalpha.com/input/?i=sodium+%2B+water+%3E+hydrogen+%2B+NaOH
You are right, the reaction (sodium + water > hydrogen + NaOH) is EXOthermic. In common Delta enthalpy is computed as Enthalpy final  Enthalpy initial. Wolfram Alpha takes reverse procedure, I sent them feedback...
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