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#1 2023-09-06 07:43:19
- Zubair Sadiq
- Member
- Registered: 2023-08-29
- Posts: 7
Energy difference of different spin states in Gaussian
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)?
Last edited by Zubair Sadiq (2023-09-06 07:45:12)
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#2 2023-09-06 15:13:15
Re: Energy difference of different spin states in Gaussian
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.
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#3 2023-09-07 08:54:36
- Zubair Sadiq
- Member
- Registered: 2023-08-29
- Posts: 7
Re: Energy difference of different spin states in Gaussian
Thank You Dear Sir.
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