CCL: J constant in NMR
- From: "Jim Kress"
<ccl_nospam%x%kressworks.com>
- Subject: CCL: J constant in NMR
- Date: Thu, 12 Dec 2013 07:57:29 -0500
Sent to CCL by: "Jim Kress" [ccl_nospam]|[kressworks.com]
Use ORCA. It was designed for this.
http://www.cec.mpg.de/forum
Jim
-----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com a ccl.net
[mailto:owner-chemistry+ccl_nospam==kressworks.com a
ccl.net] On Behalf Of
mahnaz gh mahnaz271163###yahoo.com
Sent: Thursday, December 12, 2013 4:51 AM
To: Kress, Jim
Subject: CCL: J constant in NMR
Sent to CCL by: "mahnaz gh" [mahnaz271163 _ yahoo.com] Hi there I
wanna see
the spin-spin coupling in the NMR of CH3-CH2Cl. The route section which I
selected is as follow:"# nmr=(giao,spinspin,mixed) b3lyp/6-311++g(d,p)
geom=connectivity". How can I see the spin-spin coupling and splitting in
the output file?
Regardshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt