CCL: electronic structure determination

 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
 >
 >
 >
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