From owner-chemistry@ccl.net Fri May 11 00:42:00 2012 From: "ABHISHEK SHAHI shahi.abhishek1984]=[gmail.com" To: CCL Subject: CCL: Binding energy Calculation Message-Id: <-46881-120511003837-31681-wzHwJ910l/xuGMiz83G3GA=server.ccl.net> X-Original-From: ABHISHEK SHAHI Content-Type: multipart/alternative; boundary=20cf30207512ed1cc504bfbb4e51 Date: Fri, 11 May 2012 10:08:10 +0530 MIME-Version: 1.0 Sent to CCL by: ABHISHEK SHAHI [shahi.abhishek1984^-^gmail.com] --20cf30207512ed1cc504bfbb4e51 Content-Type: text/plain; charset=ISO-8859-1 Dear Members, I have a problem regards binding energy calculation. My complex is CH3----Cl-F where Cl is pointing towards the C-atom of planer CH3 radical > from C3 axis. Traditionally I am calculating the Binding energy in following manner B. E. = (complex energy) - (sum of monomers energy) B. E. = (-599.17315312762) - (-39.755631726827(CH3)) + ( -559.37776723153 (Cl-F)) B. E = -0.039753997 a.u. B. E. = -24.94 kcal/mol B. E. = (-24.94 + 1.12(BSSE correction, CP method)) B. E. = -23.82 kcal/mol Calculation has been done at MP2(full)/aug-cc-PVTZ. But the reported B.E. for same complex is -4.0 kcal/mol at same level of calculation. Energies > from other references are also not supporting my calculations (there are many). I am doing some consistent mistake as par my thinking or what may be the reason from your point of view ? Any suggestion is valuable for me. Thank in advance. **************************************************** *ABHISHEK SHAHI* *Research Scholar Inorganic and Physical Chemistry Indian Institute Of Science Bangalore-12* E-mail: shahi|*|ipc.iisc.ernet.in shahi.abhishek1984|*|gmail.com * Contact No's :* *+91-80-2293-2384 (LAB) ** ** +91-9535 14 6005(MOB.)* ***************************************************** --20cf30207512ed1cc504bfbb4e51 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Members,

I have a problem regards binding energy calculation. = My complex is CH3----Cl-F where Cl is pointing towards the C-atom of planer= CH3 radical from C3 axis. Traditionally I am calculating the Binding energ= y in following manner
B. E. =3D (complex energy) - (sum of monomers energy)
B. E. =3D (-599.17= 315312762) - (-39.755631726827(CH3)) + ( -559.37776723153 (Cl-F))
B. E= =A0 =3D=A0 -0.039753997 a.u.
B. E. =3D -24.94 kcal/mol
B. E. =3D (-24= .94 + 1.12(BSSE correction, CP method))
B. E. =3D -23.82 kcal/mol

Calculation has been done at MP2(full)/aug= -cc-PVTZ. But the reported B.E. for same complex is -4.0 kcal/mol at same l= evel of calculation. Energies from other references are also not supporting= my calculations (there are many). I am doing some consistent mistake as pa= r my thinking or what may be the reason from your point of view ?=A0 Any su= ggestion is valuable for me. Thank in advance.




***********************************= *****************

=A0ABHISHEK SHAHI

Research Scholar
Inorga= nic and Physical Chemistry
Indian Institute Of Science
Bangal= ore-12
E-mail: =A0=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 shahi|*|ipc.iisc.ernet.in =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 shahi.abhishek1984|*|gmail.com

Contact No's :=A0= =A0=A0=A0=A0=A0=A0=A0 = +91-80-2293= -2384 (LAB)
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 +91-9535 14 6= 005(MOB.)

***************************************************= **

--20cf30207512ed1cc504bfbb4e51-- From owner-chemistry@ccl.net Fri May 11 02:53:01 2012 From: "lyzhao lyzhao^^^zjnu.cn" To: CCL Subject: CCL: Binding energy Calculation Message-Id: <-46882-120511024930-29544-4kBjG/p0FA1nNy/TX2mVSw[A]server.ccl.net> X-Original-From: lyzhao Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Fri, 11 May 2012 14:49:15 +0800 Mime-Version: 1.0 Sent to CCL by: lyzhao [lyzhao..zjnu.cn] Dear Shahi, You should divide -23.82 by 6 that is the number of atoms in your complex. The reported B. E. has an unit of eV/atom or kcal cm^-1/atom. Best regards. ======================================================== -------------------------------------------------------- Youzhao Lan Institute of Physical Chemistry, Department of Chemistry,College of Chemistry and Life Sciences, Zhejiang Normal University, Jinhua, Zhejiang, 321004, China. HomePage: http://blog.sciencenet.cn/u/lyzhao -------------------------------------------------------- ======================================================== 2012-05-11 14:43:28 Sender: ABHISHEK SHAHI shahi.abhishek1984]=[gmail.com Date: 2012年5月11日(星期五) 下午1:08 To: Lan, Youzhao Subject: CCL: Binding energy Calculation Dear Members, I have a problem regards binding energy calculation. My complex is CH3----Cl-F where Cl is pointing towards the C-atom of planer CH3 radical from C3 axis. Traditionally I am calculating the Binding energy in following manner B. E. = (complex energy) - (sum of monomers energy) B. E. = (-599.17315312762) - (-39.755631726827(CH3)) + ( -559.37776723153 (Cl-F)) B. E = -0.039753997 a.u. B. E. = -24.94 kcal/mol B. E. = (-24.94 + 1.12(BSSE correction, CP method)) B. E. = -23.82 kcal/mol Calculation has been done at MP2(full)/aug-cc-PVTZ. But the reported B.E. for same complex is -4.0 kcal/mol at same level of calculation. Energies from other references are also not supporting my calculations (there are many). I am doing some consistent mistake as par my thinking or what may be the reason from your point of view ? Any suggestion is valuable for me. Thank in advance. **************************************************** ABHISHEK SHAHI Research Scholar Inorganic and Physical Chemistry Indian Institute Of Science Bangalore-12 E-mail: shahi^^ipc.iisc.ernet.in shahi.abhishek1984^^gmail.com Contact No's : +91-80-2293-2384 (LAB) +91-9535 14 6005(MOB.) ***************************************************** From owner-chemistry@ccl.net Fri May 11 04:27:00 2012 From: "Szori_Milan milan*jgypk.u-szeged.hu" To: CCL Subject: CCL: Binding energy Calculation Message-Id: <-46883-120511042509-17353-oFcPlQuGaNS8fNdSJYpuZw]![server.ccl.net> X-Original-From: "Szori_Milan" Content-Type: text/plain; charset=iso-8859-2 Date: Fri, 11 May 2012 10:25:44 +0200 MIME-Version: 1.0 Sent to CCL by: "Szori_Milan" [milan!^!jgypk.u-szeged.hu] Hi Members, I think it is more likely that you had other complex structure (CH3Cl F instead of CH3 ClF). My arguments are as follows: (1) Such a large energy difference usually means an apperarance of very strong bond like covalent bond. (2) If you do the math DBDE=BDE(Cl-CH3)-BDE(Cl-F)=22.4 kcal/mol, which is very close to that value you got (assuming that the complex stablity of the CH3ClF relative to CH3Cl + F and that of CH3ClF are similar in range). Best, Miln Szri -----Original Message----- > From: lyzhao lyzhao^^^zjnu.cn Sent: Friday, May 11, 2012 8:49 AM To: Szori, Milan Subject: CCL: Binding energy Calculation Sent to CCL by: lyzhao [lyzhao..zjnu.cn] Dear Shahi, You should divide -23.82 by 6 that is the number of atoms in your complex. The reported B. E. has an unit of eV/atom or kcal cm^-1/atom. Best regards. ======================================================== -------------------------------------------------------- Youzhao Lan Institute of Physical Chemistry, Department of Chemistry,College of Chemistry and Life Sciences, Zhejiang Normal University, Jinhua, Zhejiang, 321004, China. HomePage: http://blog.sciencenet.cn/u/lyzhao -------------------------------------------------------- ======================================================== 2012-05-11 14:43:28 Sender: ABHISHEK SHAHI shahi.abhishek1984]=[gmail.com Date: 2012年5月11日(星期五) 下午1:08 To: Lan, Youzhao Subject: CCL: Binding energy Calculation Dear Members, I have a problem regards binding energy calculation. My complex is CH3----Cl-F where Cl is pointing towards the C-atom of planer CH3 radical > from C3 axis. Traditionally I am calculating the Binding energy in following manner B. E. = (complex energy) - (sum of monomers energy) B. E. = (-599.17315312762) - (-39.755631726827(CH3)) + ( -559.37776723153 (Cl-F)) B. E = -0.039753997 a.u. B. E. = -24.94 kcal/mol B. E. = (-24.94 + 1.12(BSSE correction, CP method)) B. E. = -23.82 kcal/mol Calculation has been done at MP2(full)/aug-cc-PVTZ. But the reported B.E. for same complex is -4.0 kcal/mol at same level of calculation. Energies > from other references are also not supporting my calculations (there are many). I am doing some consistent mistake as par my thinking or what may be the reason from your point of view ? Any suggestion is valuable for me. Thank in advance. **************************************************** ABHISHEK SHAHI Research Scholar Inorganic and Physical Chemistry Indian Institute Of Science Bangalore-12 E-mail: shahi^^ipc.iisc.ernet.in shahi.abhishek1984^^gmail.com Contact No's : +91-80-2293-2384 (LAB) +91-9535 14 6005(MOB.) *****************************************************http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri May 11 09:03:00 2012 From: "milan.szori- -gmail.com" To: CCL Subject: CCL: Binding energy Calculation Message-Id: <-46884-120511042233-9310-2Hv3/C18EXt/SK4uSNeBIQ##server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="UTF-8"; reply-type=original Date: Fri, 11 May 2012 10:22:23 +0200 MIME-Version: 1.0 Sent to CCL by: [milan.szori]~[gmail.com] Hi Members, I think it is more likely that you had other complex structure (CH3Cl × F instead of CH3 × ClF). My arguments are as follows: (1) Such a large energy difference usually means an apperarance of very strong bond like covalent bond. (2) If you do the math DBDE=BDE(Cl-CH3)-BDE(Cl-F)=22.4 kcal/mol, which is very close to that value you got (assuming that the complex stablity of the CH3Cl×F relative to CH3Cl + F and that of CH3×ClF are similar in range). Best, Milán Szőri -----Original Message----- > From: lyzhao lyzhao^^^zjnu.cn Sent: Friday, May 11, 2012 8:49 AM To: Szori, Milan Subject: CCL: Binding energy Calculation Sent to CCL by: lyzhao [lyzhao..zjnu.cn] Dear Shahi, You should divide -23.82 by 6 that is the number of atoms in your complex. The reported B. E. has an unit of eV/atom or kcal cm^-1/atom. Best regards. ======================================================== -------------------------------------------------------- Youzhao Lan Institute of Physical Chemistry, Department of Chemistry,College of Chemistry and Life Sciences, Zhejiang Normal University, Jinhua, Zhejiang, 321004, China. HomePage: http://blog.sciencenet.cn/u/lyzhao -------------------------------------------------------- ======================================================== 2012-05-11 14:43:28 Sender: ABHISHEK SHAHI shahi.abhishek1984]=[gmail.com Date: 2012年5月11日(星期五) 下午1:08 To: Lan, Youzhao Subject: CCL: Binding energy Calculation Dear Members, I have a problem regards binding energy calculation. My complex is CH3----Cl-F where Cl is pointing towards the C-atom of planer CH3 radical > from C3 axis. Traditionally I am calculating the Binding energy in following manner B. E. = (complex energy) - (sum of monomers energy) B. E. = (-599.17315312762) - (-39.755631726827(CH3)) + ( -559.37776723153 (Cl-F)) B. E = -0.039753997 a.u. B. E. = -24.94 kcal/mol B. E. = (-24.94 + 1.12(BSSE correction, CP method)) B. E. = -23.82 kcal/mol Calculation has been done at MP2(full)/aug-cc-PVTZ. But the reported B.E. for same complex is -4.0 kcal/mol at same level of calculation. Energies > from other references are also not supporting my calculations (there are many). I am doing some consistent mistake as par my thinking or what may be the reason from your point of view ? Any suggestion is valuable for me. Thank in advance. **************************************************** ABHISHEK SHAHI Research Scholar Inorganic and Physical Chemistry Indian Institute Of Science Bangalore-12 E-mail: shahi^^ipc.iisc.ernet.in shahi.abhishek1984^^gmail.com Contact No's : +91-80-2293-2384 (LAB) +91-9535 14 6005(MOB.) *****************************************************http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri May 11 09:38:00 2012 From: "Dillen, Jan jlmd\a/sun.ac.za JLMD\a/sun.ac.za" To: CCL Subject: CCL: IR Spectra (Frequency Calculation) Message-Id: <-46885-120511060540-19682-x79Shsx3s/vXY0mgLfzaIQ::server.ccl.net> X-Original-From: "Dillen, Jan " Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Fri, 11 May 2012 12:05:27 +0200 MIME-Version: 1.0 Sent to CCL by: "Dillen, Jan [jlmd:-:sun.ac.za]" Hi Joe I may read too much in your question but if you intend to calculate "frequencies" for a conformation that is not a stationary point on your energy surface, the answer is: NO. Of course you can ask the computer program to do it, but the numbers are not vibrational frequencies because the eigenvalues of a mass-weighted hessian matrix are only related to normal modes (aka frequencies) if the gradient of the energy is zero, e.g. at a energy minimum of maximum. See the classic, but still relevant book by Wilson, Decius & Cross. Jan -----Original Message----- > From: owner-chemistry+jlmd==sun.ac.za * ccl.net [mailto:owner-chemistry+jlmd==sun.ac.za * ccl.net] On Behalf Of Joe Golab joseph.golab .. ineos.com Sent: 09 May 2012 17:52 To: Dillen, Jan Subject: CCL: IR Spectra (Frequency Calculation) Sent to CCL by: "Joe Golab" [joseph.golab(-)ineos.com] CCL Members: We would like to study the IR spectrum of a molecule as a function of its conformation. Obviously, a strictly theoretical treatment can only predict one conformer's spectrum, i.e. the lowest energy one. But what if the environment around a molecule prevented it from existing in its "lowest energy" (geometry optimized) configuration? We cannot take the environment into account, i.e. use the environment to "force" conformations for the frequency calculation. So, is it possible to study the IR spectrum of a molecule as a function of its conformation? Thanks for your consideration. Joe ___________________________ Joseph T. Golab, PhD Molecular Modeling & Simulation Scientist Senior Research Scientist INEOS Technologies, Nitriles R&D Phone: +1 (630) 420-5063 Cell: +1 (630) 336-0063 Email: Joseph.Golab_at_ineos.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtE-pos vrywaringsklousule Hierdie e-pos mag vertroulike inligting bevat en mag regtens geprivilegeerd wees en is slegs bedoel vir die persoon aan wie dit geadresseer is. Indien u nie die bedoelde ontvanger is nie, word u hiermee in kennis gestel dat u hierdie dokument geensins mag gebruik, versprei of kopieer nie. Stel ook asseblief die sender onmiddellik per telefoon in kennis en vee die e-pos uit. Die Universiteit aanvaar nie aanspreeklikheid vir enige skade, verlies of uitgawe wat voortspruit uit hierdie e-pos en/of die oopmaak van enige lêers aangeheg by hierdie e-pos nie. E-mail disclaimer This e-mail may contain confidential information and may be legally privileged and is intended only for the person to whom it is addressed. If you are not the intended recipient, you are notified that you may not use, distribute or copy this document in any manner whatsoever. Kindly also notify the sender immediately by telephone, and delete the e-mail. The University does not accept liability for any damage, loss or expense arising from this e-mail and/or accessing any files attached to this e-mail. From owner-chemistry@ccl.net Fri May 11 14:35:00 2012 From: "partha sengupta anapspsmo]|[gmail.com" To: CCL Subject: CCL: shape function Message-Id: <-46886-120511140149-20061-/ws2SSRqiP65exaQvvo08w*server.ccl.net> X-Original-From: partha sengupta Content-Type: multipart/alternative; boundary=e89a8f23442367f54104bfc687b6 Date: Fri, 11 May 2012 23:31:42 +0530 MIME-Version: 1.0 Sent to CCL by: partha sengupta [anapspsmo : gmail.com] --e89a8f23442367f54104bfc687b6 Content-Type: text/plain; charset=ISO-8859-1 Friends, I shall be helped if you tell me the process of calculation of shape function/ shape factor as a local reactivity descriptor. Partha -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --e89a8f23442367f54104bfc687b6 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable =A0Friends, I shall be helped if you tell me the process of calculation of = shape function/ shape factor as a local reactivity descriptor.
Partha
--
Dr. Partha Sarathi Sengupta
Associate Professo= r
Vivekananda Mahavidyalaya, Burdwan
--e89a8f23442367f54104bfc687b6-- From owner-chemistry@ccl.net Fri May 11 16:08:00 2012 From: "Satyan Sharma satyan.sharma]_[oulu.fi" To: CCL Subject: CCL: G09 Error - traceback not available Message-Id: <-46887-120511153846-16750-QQy4IEwT9EjYoHn+quN3Bw-x-server.ccl.net> X-Original-From: "Satyan Sharma" Date: Fri, 11 May 2012 15:38:42 -0400 Sent to CCL by: "Satyan Sharma" [satyan.sharma---oulu.fi] Dear CCLers, I am doing ONIOM optimization using B3lyp/6-31G*:AMBER and always end up in the following error: ...