From owner-chemistry@ccl.net Sat Apr  9 02:51:00 2011
From: "Holger Kruse holger.kruse|uni-muenster.de" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL: DFT Software
Message-Id: <-44331-110408180301-11017-Z+govhv+cFrGMa6Et5GKfg[*]server.ccl.net>
X-Original-From: Holger Kruse <holger.kruse*o*uni-muenster.de>
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Sent to CCL by: Holger Kruse [holger.kruse**uni-muenster.de]
Hi,

For Linux there a quite some gems to find on this nice summary page:
http://www.redbrick.dcu.ie/~noel/linux4chemistry/

some are free for academic, others are open source. 

The already mentioned gamess, or ORCA are surely worth a try for molecular systems
and can also be found on the given homepage.

regards,
Holger Kruse

Am Freitag, 8. April 2011, 22:46:42 schrieb Wojciech Kolodziejczyk 
dziecial*icnanotox.org:
> Sent to CCL by: Wojciech Kolodziejczyk [dziecial_._icnanotox.org]
> gamess. It's for free
> 
> 2011/4/8 Raphael Martinez raphaelmartinez1983%gmail.com
> 
> <owner-chemistry#%#ccl.net>:
> > Sent to CCL by: "Raphael  Martinez" [raphaelmartinez1983/./gmail.com]
> > What software could be inexpensive (or free better) that could run DFT
> > calculations to small organic molecules?. A software that can give
> > decent results and allow to include the results in a publication. Thanks
> > a lot for the help.

From owner-chemistry@ccl.net Sat Apr  9 11:54:00 2011
From: "Peeter Burk peeter.burk[-]ut.ee" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: pka values
Message-Id: <-44332-110409055632-31897-PvGgqO7L8yCUPoaohBCZ6g(a)server.ccl.net>
X-Original-From: Peeter Burk <peeter.burk[*]ut.ee>
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Date: Sat, 09 Apr 2011 12:56:23 +0300
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Sent to CCL by: Peeter Burk [peeter.burk^-^ut.ee]
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Dear Jo,

Very helpful collection of pKa data can be found in the web pages of 
prof. Ivo Leito's (University of Tartu, Estonia) group: 
http://lisa.chem.ut.ee/~ivo/HA.html
As they have worked a lot with those values I have a great trust in 
their numbers...

Best regards
Peeter

On 04/09/2011 12:51 AM, Jo o Quaresma Faria rodolfofaria86_+_gmail.com 
wrote:
> Sent to CCL by: "Jo  o Quaresma Faria" [rodolfofaria86]![gmail.com]
> Dear Colleagues,
>
> I am collecting pKa values of carboxylic acids with halogen atoms attached to
> it, as the carbon chain grows. But it is been really hard to find those values
> on the internet, in water or not, as long as it be coherent. I would appreciate
> if someone could point me to some source of those values. Thanks.
>
> Best regards,
> J. Faria>

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