From owner-chemistry@ccl.net Thu Sep 26 11:58:12 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id LAA07127; Thu, 26 Sep 1996 11:40:27 -0400 (EDT) Received: from condor.CC.UMontreal.CA for siroiss@CHIMCN.UMontreal.CA by bedrock.ccl.net (8.7.6/950822.1) id LAA24814; Thu, 26 Sep 1996 11:40:26 -0400 (EDT) Received: from chims1.CHIMCN.UMontreal.CA (chims1.CHIMCN.UMontreal.CA [132.204.11.106]) by condor.CC.UMontreal.CA with ESMTP id PAA11170 (8.6.11/IDA-1.6 for ); Thu, 26 Sep 1996 15:38:30 GMT Received: by chims1.CHIMCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id LAA18079; Thu, 26 Sep 1996 11:40:21 -0400 From: siroiss@CHIMCN.UMontreal.CA (Sirois Suzanne) Message-Id: <199609261540.LAA18079@chims1.CHIMCN.UMontreal.CA> Subject: Malonaldehyde To: chemistry@ccl.net Date: Thu, 26 Sep 1996 11:40:20 -0400 (EDT) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Netters, I'm looking for the bes post-HF and DFT calculations of malonaldehyde (structural parameters, vibrational analysis and internal proton transfer energy barrier). Thanks, ************************************************* * Dr. Suzanne Sirois * * Office CERCA * * Theoretical Chemistry Groups * * Department of Chemistry * * University of Montreal * * C.P. 6128, Succ Centre-Ville * * Montreal, Quebec H3C 3J7 * * Canada * * * * tel: (514) 369-5228 * * Fax (514) 369-3880 * * e-mail: siroiss@cerca.umontreal.ca * * e-mail: siroiss@chimcn.umontreal.ca * * fax: (514) 343-2468 * ************************************************* From Anthony.Scott@anu.edu.au Thu Sep 26 21:58:01 1996 Received: from anugpo.anu.edu.au for Anthony.Scott@anu.edu.au by www.ccl.net (8.7.5/950822.1) id VAA10378; Thu, 26 Sep 1996 21:17:57 -0400 (EDT) Received: from leonard.anu.edu.au (aps501@leonard.anu.edu.au [150.203.2.15]) by anugpo.anu.edu.au (8.7.6/8.6.12) with ESMTP id LAA08875; Fri, 27 Sep 1996 11:17:55 +1000 (EST) From: Anthony P Scott Received: (aps501@localhost) by leonard.anu.edu.au (8.7.6/8.6.12) id LAA01378; Fri, 27 Sep 1996 11:17:51 +1000 (EST) Date: Fri, 27 Sep 1996 11:17:50 +1000 (EST) To: CHEMISTRY@www.ccl.net cc: radom@rsc.anu.edu.au Subject: Harmonic Vibrational Frequencies Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL subscribers, Over the last year or so many questions have been asked about suitable scaling factors that may be applied to calculated harmonic vibrational frequencies in order to obtain fundamental vibrational frequencies. We are pleased to announce that our paper on this subject has been accepted and will be in print soon. The paper: Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic Configuration Interaction, Density Functional Theory and Semiempirical Scale Factors Anthony P. Scott and Leo Radom, J. Phys. Chem., 100, 16502, (1996) presents scale factors for obtaining: 1. fundamental vibrational frequencies 2. low frequency vibrations 3. zero-point vibrational energies 4. thermal contributions to: a) enthalpy b) entropy from harmonic frequencies determined at 19 levels of theory. The levels of theory are: AM1 and PM3 (fundamental vibrational frequencies only) HF/3-21G HF/6-31G(d) HF/6-31+G(d) HF/6-31G(d,p) HF/6-311G(d,p) HF/6-311G(df,p) MP2-fu/6-31G(d) MP2-fc/6-31G(d) MP2-fc/6-31+G(d) MP2-fc/6-311G(d,p) QCISD/6-31G(d) B-LYP/6-31G(d) B-LYP/6-311G(df,p) B-P86/6-31G(d) B3-LYP/6-31G(d) B3-P86/6-31G(d) B3-PW91/6-31G(d) We hope that this paper will prove useful to the general chemistry community. Kind Regards, Tony Scott