<![CDATA[Multiwfn forum / Energy difference of different spin states in Gaussian]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=875 Thu, 07 Sep 2023 08:54:36 +0000 FluxBB <![CDATA[Re: Energy difference of different spin states in Gaussian]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3351#p3351 Thank You Dear Sir.

]]> Thu, 07 Sep 2023 08:54:36 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3351#p3351 <![CDATA[Re: Energy difference of different spin states in Gaussian]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3347#p3347 If you refer to transition metal coordinates, the spin state of ground state is dependent of ligands. You can compare energy of different spin states.

If you refer to single atoms, the relative energy between different electronic states is already well established and you can find data via Google.

]]> Wed, 06 Sep 2023 15:13:15 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3347#p3347 <![CDATA[Energy difference of different spin states in Gaussian]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3346#p3346 For Fe (Singlet, Triplet, Quintet) and Co (Doublet, Quartet), what is the correct energy order between spin states of Fe and between spin states of Co in gaussian (UDFT)?

]]> Wed, 06 Sep 2023 07:43:19 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3346#p3346 久久精品国产99久久香蕉