From owner-chemistry@ccl.net Fri Feb 24 13:22:00 2006
From: "Arvydas Tamulis tamulis .. mserv.itpa.lt" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL:G: Energy differences between spin states in [Ru(bipyridine)3]+2
Message-Id: <-30997-060224105706-3266-LHHyMzkRl6ckxkvuLVGRLA*|*server.ccl.net>
X-Original-From: Arvydas Tamulis <tamulis-#-mserv.itpa.lt>
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Date: Fri, 24 Feb 2006 17:56:52 +0200 (EET)
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Sent to CCL by: Arvydas Tamulis [tamulis[A]mserv.itpa.lt]
Dear Colleagues,

We have calculated total energy differences between spin 
states in [Ru(bipyridine)3)]+2 molecule. Each spin state geometry 
was optimized by G03 DFT B3LYP/LanL2DZ.

Triplet state is 2.29 eV higher in comparison with singlet.
Pentet state is  3.23 eV higher in comparison with triplet.
Septet state is  2.55 eV higher in comparison with pentet.

How realistic are our calculated results? Maybe somebody knows exact
ab initio calculation results or experimental data?

With best regards,
Arvydas Tamulis c/o Vykintas Tamulis