From MAILER-DAEMON@www.ccl.net Wed Aug 7 08:24:54 1996 Received: from mail-relay-BLR.ernet.in for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.7.5/950822.1) id HAA11098; Wed, 7 Aug 1996 07:33:43 -0400 (EDT) Received: from postoffice.iisc.ernet.in (twisha.ece.iisc.ernet.in [144.16.64.4]) by mail-relay-BLR.ernet.in (8.6.11/8.6.9) with ESMTP id RAA13525 for ; Wed, 7 Aug 1996 17:04:02 +0530 Received: by postoffice.iisc.ernet.in (SMI-8.6/SMI-SVR4) id RAA28174; Wed, 7 Aug 1996 17:09:46 -0530 Date: Wed, 7 Aug 1996 17:09:46 -0530 From: ipcakc@Postoffice (Dr.A.K.Chandra) Message-Id: <199608072239.RAA28174@postoffice.iisc.ernet.in> To: CHEMISTRY@www.ccl.net Subject: regarding Dear Netters, This is just a request for submission of an article to JOURNAL OF PHYSICAL ORGANIC CHEMISTRY. I intend to submit an article to this journal, but I do not have this journal in our library. Can anyone please help in giving the details of submission details (no. of copies, address etc.) to this journal? Thanking in advance, V. Sreedhara Rao Dept. of Inorg. and Physical Chemistry, Indian Institute of Science, BANGALORE - 560 012. INDIA. E-mail : ipcakc@postoffice.iisc.ernet.in (or) akc@hamsadvani.serc.iisc.ernet.in From tu@cwgk4.chem.cwru.edu Wed Aug 7 16:16:03 1996 Received: from cwgk4.chem.cwru.edu for tu@cwgk4.chem.cwru.edu by www.ccl.net (8.7.5/950822.1) id PAA14382; Wed, 7 Aug 1996 15:41:10 -0400 (EDT) Received: by cwgk4.chem.cwru.edu (931110.SGI/920502.SGI) for chemistry@www.ccl.net id AA02941; Wed, 7 Aug 96 18:40:13 -0400 From: tu@cwgk4.chem.cwru.edu (Meihua Tu) Message-Id: <9608072240.AA02941@cwgk4.chem.cwru.edu> Subject: unsubscribe To: chemistry@www.ccl.net Date: Wed, 7 Aug 1996 18:40:12 -0500 (EDT) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Please unsubscribe me from the list. Meihua Tu mxt43@po.cwru.edu From polowin@hyper.hyper.com Wed Aug 7 18:16:03 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.5/950822.1) id SAA15162; Wed, 7 Aug 1996 18:04:39 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id SAA23847; Wed, 7 Aug 1996 18:19:21 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:Matthew.Harbowy@unilever.com id AA08986; Wed, 7 Aug 96 18:19:14 -0400 Date: Wed, 7 Aug 96 18:19:14 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9608072219.AA08986@hyper.hyper.com> To: Michael Kotelyanskii , Matthew Harbowy Subject: Re: CCL:Branched vs straight chain alkanes Cc: "hyperchem@hyper.com" , "chemistry@www.ccl.net" > Date: Wed, 7 Aug 1996 14:51:28 +22305133 (EDT) > From: Michael Kotelyanskii > > Are you sure, that the energy is calculated in the LOWEST > conformation? > I mean global, vs. just a local minimum? > > > My results for AM1 and MM+ show (Hyperchem 3.0 calculations) > > > > am1 mm+ exp > > octane -58.628 (6.448 s.e.) -49.82 > > 2,2,3,3,TMB -40.155 (12.36 s.e.) -53.99 I get -58.861 and -40.210 kcal/mol as the heats of formation of the two structures. The former is for the stretched-out conformation of octane, which certainly ought to be the lowest-energy conformation, and the latter is for the symmetrical conformation of 2,2,3,3-tetramethylbutane. A slightly skewed conformation of the latter gives me -41.132 kcal/mol; there might be other still lower-energy conformations. I'm using AM1, lowest state, RHF, converged to an RMS gradient of 0.001 kcal/(A mol). Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. From ccl@www.ccl.net Wed Aug 7 21:17:59 1996 Received: for ccl@www.ccl.net by www.ccl.net (8.7.5/950822.1) id UAA16168; Wed, 7 Aug 1996 20:35:38 -0400 (EDT) From: Computational Chemistry Message-Id: <199608080035.UAA16168@www.ccl.net> Subject: Forwarded mail... To: chemistry@www.ccl.net Date: Wed, 7 Aug 1996 20:35:38 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Forwarded message: From ASZY%PLPUAM11.BITNET@phem3.acs.ohio-state.edu Wed Aug 7 11:32 EDT 1996 From: Date: Wed, 07 Aug 1996 16:58:16 +0100 (CET) To: chemistry@www.ccl.net Message-id: <01I7ZQJZZXHI8X74IS@phem3.acs.ohio-state.edu> X-Envelope-to: chemistry@www.ccl.net Content-transfer-encoding: 7BIT Content-Type: text Content-Length: 485 Dear Netters, I look for the program for QSAR (quantitative structure - activity rela- tionship) calculations for PC (Pentium)*. Could whobody help me in this matter. Letters could you write directly to me. Thank in advance. * the best,shareware version Andrzej Dr. Andrzej Szyczewski Institute of Physics A.Mickiewicz University Umultowska 85 61-614 Poznan/Poland e-mail: aszy@plpuam11.amu.edu.pl, aszy@phys.amu.edu.pl fax: (++4861) 217-991