From chemistry-request@server.ccl.net Thu May 10 10:28:31 2001 Received: from postoffice.mail.cornell.edu ([132.236.56.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4AESVI13913 for ; Thu, 10 May 2001 10:28:31 -0400 Received: from cornell.edu (sweet1.foodsci.cornell.edu [132.236.147.65]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id KAA09795; Thu, 10 May 2001 10:28:29 -0400 (EDT) Sender: dwood@cornell.edu Message-ID: <3AFAA1F9.591A9267@cornell.edu> Date: Thu, 10 May 2001 10:13:13 -0400 From: "Dr. Richard L. Wood" X-Mailer: Mozilla 4.75C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: Re: CCL:shorter bond = Weaker/More reactive bond? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all I don't claim to be an "expert" on organic chemistry or reactions. That being said as a disclaimer, I would think that C=C bonds are shorter and more reactive than C-C bonds. As I recall from sophomore Organic Chemistry, alkanes do very little reaction wise and are pretty inert chemically. On the other hand, alkenes are much more reactive due to the (second) pi bond. That's my example. Richard "Rzepa, Henry" wrote: > I came across a claim last week that in a square planar > Pd complex for which a structure had been determined, the > shorter of two Pd-ligand bonds was also the more labile. > > Shorter of course cannot be formally equated with "more reactive", > but in general we tend to assume that if a bond is to break, the > "least motion" path is normally favoured. > > There are of course many examples of non-least-motion > reactions, but does anyone know of any (other) > clear cut cases of bonds where > the shorter bond is the more reactive? > -- > > Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0870) 132-3747 (eFax) > Dept. Chemistry, Imperial College, London, SW7 2AY, UK. > http://www.ch.ic.ac.uk/rzepa/ > -- Richard L. Wood, Ph. D. Physical/Computational Chemist Post-doctoral Associate Cornell University, Ithaca, NY 14853 From chemistry-request@server.ccl.net Thu May 10 11:12:46 2001 Received: from deluge.umist.ac.uk ([130.88.120.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4AFCkI14358 for ; Thu, 10 May 2001 11:12:46 -0400 Received: from warp.ch.umist.ac.uk ([130.88.153.104] helo=umist.ac.uk) by deluge.umist.ac.uk with esmtp (Exim 3.22 #1) id 14xs7Q-0001PQ-00 for chemistry@ccl.net; Thu, 10 May 2001 16:12:44 +0100 Sender: malcolm@ccl.net Message-ID: <3AFAB069.2F9464C8@umist.ac.uk> Date: Thu, 10 May 2001 16:14:49 +0100 From: noj malcolm X-Mailer: Mozilla 4.05 [en] (X11; I; OSF1 V4.0 alpha) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: CCL:shorter bond = Weaker/More reactive bond? References: <3AFAA1F9.591A9267@cornell.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit there is a recent paper by molina et. al ("recognizing a triple bond between main group atoms" TCA 2001) that looks at the Ga-Ga bond an a few systems. though they don't directly examine teh reactivity they do look at external criteria of 'single' 'double' and 'triple' bonds - based on consideration of the conditional pair density. this shows that systems with formal double bonds (for HGa-GaH) is considerably longer (2.78 vs. 2.53 Ang at the HF/6-311++G** level) than the formal single bond in H2Ga-GaH2 noj -- Dr. N.O.J. Malcolm n.malcolm@umist.ac.uk Chemistry Department UMIST, Sackville Street Manchester, England. M60 1QD From chemistry-request@server.ccl.net Thu May 10 10:21:13 2001 Received: from mailrelay1.lrz-muenchen.de ([129.187.254.101]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4AELDI13869 for ; Thu, 10 May 2001 10:21:13 -0400 Received: from sun1.lrz-muenchen.de by mailrelay1.lrz-muenchen.de with ESMTP for chemistry@ccl.net; Thu, 10 May 2001 16:21:10 +0200 Received: from localhost (ui22204@localhost) by sun1.lrz-muenchen.de (8.8.8+Sun/8.8.8) with ESMTP id QAA18365 for ; Thu, 10 May 2001 16:21:09 +0200 (MET DST) X-Authentication-Warning: sun1.lrz-muenchen.de: ui22204 owned process doing -bs Date: Thu, 10 May 2001 16:21:09 +0200 (MET DST) From: Eugene Leitl X-X-Sender: To: Subject: Re: FYI: Current SPECfp landscape... (fwd) Message-Id: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Thu, 10 May 2001 10:04:01 -0400 From: Bob Drzyzgula To: beowulf@beowulf.org Subject: Re: FYI: Current SPECfp landscape... Wes Bauske was kind enough to point out that I could do the Pentium 4 system a bit more cheaply. I'd missed the fact that Pentium 4 boards are available with 4 RIMM slots, so one can use 256MB RIMMs, which are available at about half the price per MB over the 512MB modules. Thus, it should be possible to do a 1.5GHz Pentium 4 system for a core (CPU+MB+Memory) cost of around $1300 or so. A 1.7GHz system would cost around $100 more than that. Updated tables below. Also, I added SPECfp2000/K$. Fascinating how the Pentium 4 comes out second in each one of these tables... Thanks, Wes. --Bob Sorted in declining order of SPECfp2000: Sfp/ Processor MHz L2 Si Sfp core $ K$ Notes ------------------------- ---- ----- --- --- ------ --- ---------- Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) Sorted in declining order of SPECint2000: Sfp/ Processor MHz L2 Si Sfp core $ K$ Notes ------------------------- ---- ----- --- --- ------ --- ---------- PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) Sorted in order of increasing cost: Sfp/ Processor MHz L2 Si Sfp core $ K$ Notes ------------------------- ---- ----- --- --- ------ --- ---------- AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) Sorted in declining order of SPECfp2000/K$ Sfp/ Processor MHz L2 Si Sfp core $ K$ Notes ------------------------- ---- ----- --- --- ------ --- ---------- AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) _______________________________________________ Beowulf mailing list, Beowulf@beowulf.org To change your subscription (digest mode or unsubscribe) visit http://www.beowulf.org/mailman/listinfo/beowulf From chemistry-request@server.ccl.net Thu May 10 13:36:35 2001 Received: from pesto.q1.fcen.uba.ar ([157.92.31.27]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4AHa2I15647 for ; Thu, 10 May 2001 13:36:05 -0400 Received: from localhost (alec@localhost) by pesto.q1.fcen.uba.ar (8.9.3/8.9.3) with ESMTP id LAA05348 for ; Thu, 10 May 2001 11:24:58 -0300 Date: Thu, 10 May 2001 11:24:58 -0300 (ART) From: Alejandro Crespo To: chemistry@ccl.net Subject: Open shell TDDFT Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Sirs: I'm working with radical cations and I'm trying to compute their UV-VIS spectra with TD DFT with Gaussian 98. We have tried as a bench mark the OH radical and we have some troubles (we got an error message with large basis sets and when we succeded in getting a result one of the excitation energies was absurd) Any suggestion will we helpfull Thank you very much Yours sincerely Alejandro Crespo From chemistry-request@server.ccl.net Thu May 10 16:33:09 2001 Received: from prserv.net ([32.97.166.34]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4AKX9I17405 for ; Thu, 10 May 2001 16:33:09 -0400 Received: from attglobal.net (slip-32-101-131-207.in.us.prserv.net[32.101.131.207]) by prserv.net (out4) with SMTP id <200105102032552040369ij2e>; Thu, 10 May 2001 20:32:56 +0000 Message-ID: <3AFAA73A.F6D2C5FB@attglobal.net> Date: Thu, 10 May 2001 15:35:38 +0100 From: jmmckel@attglobal.net Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.51 [en]C-CCK-MCD (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: Eugene Leitl CC: chemistry@ccl.net Subject: Re: CCL:FYI: Current SPECfp landscape... (fwd) References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit FYI: An Intel/P4/1.7GHZ with 256 MByte Rambus memory, high quality fan, tested is $799 [case and P4 power supply add $99] can be had from a quality source, WWW.JNCS.COM. I've been using them for years. John McKelvey Eugene Leitl wrote: > ---------- Forwarded message ---------- > Date: Thu, 10 May 2001 10:04:01 -0400 > From: Bob Drzyzgula > To: beowulf@beowulf.org > Subject: Re: FYI: Current SPECfp landscape... > > Wes Bauske was kind enough to point out that > I could do the Pentium 4 system a bit more > cheaply. I'd missed the fact that Pentium 4 > boards are available with 4 RIMM slots, so one > can use 256MB RIMMs, which are available at about > half the price per MB over the 512MB modules. > Thus, it should be possible to do a 1.5GHz Pentium > 4 system for a core (CPU+MB+Memory) cost of around > $1300 or so. A 1.7GHz system would cost around > $100 more than that. Updated tables below. Also, > I added SPECfp2000/K$. Fascinating how the Pentium 4 > comes out second in each one of these tables... > > Thanks, Wes. > > --Bob > > Sorted in declining order of SPECfp2000: > > Sfp/ > Processor MHz L2 Si Sfp core $ K$ Notes > ------------------------- ---- ----- --- --- ------ --- ---------- > Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) > Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) > PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) > AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) > UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) > AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) > Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) > UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) > > Sorted in declining order of SPECint2000: > > Sfp/ > Processor MHz L2 Si Sfp core $ K$ Notes > ------------------------- ---- ----- --- --- ------ --- ---------- > PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) > Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) > AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) > Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) > AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) > Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) > UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) > UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) > > Sorted in order of increasing cost: > > Sfp/ > Processor MHz L2 Si Sfp core $ K$ Notes > ------------------------- ---- ----- --- --- ------ --- ---------- > AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) > Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) > Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) > AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) > UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) > Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) > UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) > PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) > > Sorted in declining order of SPECfp2000/K$ > Sfp/ > Processor MHz L2 Si Sfp core $ K$ Notes > ------------------------- ---- ----- --- --- ------ --- ---------- > AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) > Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) > AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) > Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) > Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) > UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) > PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) > UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) > > _______________________________________________ > Beowulf mailing list, Beowulf@beowulf.org > To change your subscription (digest mode or unsubscribe) visit http://www.beowulf.org/mailman/listinfo/beowulf > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Thu May 10 16:36:57 2001 Received: from prserv.net ([32.97.166.32]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4AKauI17429 for ; Thu, 10 May 2001 16:36:56 -0400 Received: from attglobal.net ([32.101.131.207]) by prserv.net (out2) with SMTP id <2001051020365420205cvsure>; Thu, 10 May 2001 20:36:55 +0000 Message-ID: <3AFAA823.DAD1934C@attglobal.net> Date: Thu, 10 May 2001 15:39:32 +0100 From: jmmckel@attglobal.net Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.51 [en]C-CCK-MCD (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: Eugene Leitl CC: chemistry@ccl.net Subject: Re: CCL:FYI: Current SPECfp landscape... (fwd) References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Sorry.. In my previous post I forgot to mention that an ASUS/P4T motherboard is included... Mobo/1.7GHZ CPU/Fan/256MBytes RambusMemory=> $799. John McKelvey Eugene Leitl wrote: > ---------- Forwarded message ---------- > Date: Thu, 10 May 2001 10:04:01 -0400 > From: Bob Drzyzgula > To: beowulf@beowulf.org > Subject: Re: FYI: Current SPECfp landscape... > > Wes Bauske was kind enough to point out that > I could do the Pentium 4 system a bit more > cheaply. I'd missed the fact that Pentium 4 > boards are available with 4 RIMM slots, so one > can use 256MB RIMMs, which are available at about > half the price per MB over the 512MB modules. > Thus, it should be possible to do a 1.5GHz Pentium > 4 system for a core (CPU+MB+Memory) cost of around > $1300 or so. A 1.7GHz system would cost around > $100 more than that. Updated tables below. Also, > I added SPECfp2000/K$. Fascinating how the Pentium 4 > comes out second in each one of these tables... > > Thanks, Wes. > > --Bob > > Sorted in declining order of SPECfp2000: > > Sfp/ > Processor MHz L2 Si Sfp core $ K$ Notes > ------------------------- ---- ----- --- --- ------ --- ---------- > Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) > Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) > PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) > AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) > UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) > AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) > Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) > UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) > > Sorted in declining order of SPECint2000: > > Sfp/ > Processor MHz L2 Si Sfp core $ K$ Notes > ------------------------- ---- ----- --- --- ------ --- ---------- > PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) > Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) > AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) > Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) > AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) > Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) > UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) > UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) > > Sorted in order of increasing cost: > > Sfp/ > Processor MHz L2 Si Sfp core $ K$ Notes > ------------------------- ---- ----- --- --- ------ --- ---------- > AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) > Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) > Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) > AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) > UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) > Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) > UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) > PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) > > Sorted in declining order of SPECfp2000/K$ > Sfp/ > Processor MHz L2 Si Sfp core $ K$ Notes > ------------------------- ---- ----- --- --- ------ --- ---------- > AMD Athlon (Thunderbird) 1300 256 491 374 520 719 (A7V, PC133 SDRAM) > Pentium 4 1700 256 586 608 1,400 434 (D850GB, RDRAM) > AMD Athlon (Thunderbird) 1330 256 539 445 2,000 223 (GA7DX, DDR SDRAM) > Pentium III (Coppermine) 1000 256 428 314 1,900 165 (VC820, RDRAM) > Alpha (21264) 833 8192 533 644 9,000 72 (UP2000+, est) > UltraSPARC III 750 8192 395 421 8,500 50 (Ocelot) > PA-8700 750 N/A 603 581 14,000 42 (HP J6700, 2304KB L1) > UltraSPARC II 480 8192 234 291 10,000 29 (AXdp) > > _______________________________________________ > Beowulf mailing list, Beowulf@beowulf.org > To change your subscription (digest mode or unsubscribe) visit http://www.beowulf.org/mailman/listinfo/beowulf > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net