From owner-chemistry@ccl.net Fri Sep 30 10:18:01 2011 From: "Johannes Hachmann jh,chemistry.harvard.edu" To: CCL Subject: CCL: electronic structure determination Message-Id: <-45559-110930095259-19812-8sdgjAkOmJSYgSgCtUH87g#%#server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 30 Sep 2011 09:52:38 -0400 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh ~ chemistry.harvard.edu] Dear Antzerina, Here is a reference which may be useful: http://onlinelibrary.wiley.com/doi/10.1002/cphc.201100286/abstract Best Johannes ----------------------------------------------- Dr. Johannes Hachmann Postdoctoral Fellow Aspuru-Guzik Research Group Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 USA eMail: jh{:}chemistry.harvard.edu ----------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh388==cornell.edu{:}ccl.net [mailto:owner- > chemistry+jh388==cornell.edu{:}ccl.net] On Behalf Of Antzerina > Krisilia antz.kris__gmail.com > Sent: Thursday, September 29, 2011 22:56 > To: Hachmann, Johannes > Subject: CCL: electronic structure determination > > > Sent to CCL by: "Antzerina Krisilia" [antz.kris|a|gmail.com] > Dear all: > > I have one metal complex with redox active ligand. Now for the > native state two configurations are possible M(II)-L(0) or M(I)- > L(+). Anybody can Suggest which is the actual one or the major one? > I have optimized the structure and calculated the single point > energy and NBO. > > Thanks in advanced. > > Antzerina > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/