Structures and PBEPBE energies obtained so far. Energies marked with * have S² more than 10 per cent out.

8A E = -813.581592 Eh	8B E = -813.607070 Eh	8C E = -813.598333 Eh	8D E = -813.591212 Eh
A ΔE = 0.69 eV	B ΔE = 0.00 eV	C ΔE = 0.24 eV	D ΔE = 0.43 eV

Tri-oxides based on structure A

Structures and energies of different spin states of AA clusters. Little change in structure with spin state

2AA E = -888.775544 Eh	4AA E = -888.776034 Eh	6AA E = -888.780935 Eh	8AA E = -888.774400 Eh	10AA E = -888.763573 Eh

Structures and energeis of spin states of AB clusters. The distortion towards boat with higher spin cf the BB structures which go towards the boat at low spin.

2AB E = -888.762007 Eh	4AB E = -888.765134 Eh	6AB E = -888.767921 Eh	8AB E = -888.757827 Eh	10AB E = -888.745610 Eh

Tri-oxides based on structure B.

Energy and structure of different spin states of structure BB. Change from Oh- to boat-like structure of Rh₆⁺.

 

4BB E = -888.782917 Eh	6BB E = -888.771490 Eh	8BB E = -888.761506 Eh	10BB E = -888.747109 Eh

Structure and energy of different spin states of structure BC. Change from distorted Oh- to CSP structure of Rh₆⁺.

 

2BC E = -888.759348 Eh	4BC E = -888.772168 Eh	6BC E = -888.756752 Eh	8BC E = -888.759647 Eh	10BC E = -888.744517 Eh
S2 = 0.8	S2 = 3.77	S2 = 8.75	S2 =	S2 =

Energy and structure of different spin states of structure BD.

 

2BD E = -888.766924 Eh	4BD E = -888.763595 Eh	6BD E = -888.765756 Eh	8BD E = -888.756697 Eh	10BD E = -888. Eh
S2 = 1.0	S2 = 4.0	S2 = 8.75	S2 =	S2 =

Tri-oxides based on structure C.

 

2CA E = -888.776774*	2CB E = -888. Eh	2CC E = -888.776905* Eh	2CD E = -888.Eh
4CA E = -888.781785	4CB E = -888. Eh	4CC E = -888.780808 Eh	4CD E = -888.Eh
6CA E = -888.792832 Eh	6CB E = -888.745842 Eh	6CC E = -888.781158 Eh	6CD E = -888.766157 Eh
8CA E = -888.779846 Eh	8CB E = -888.742475 Eh	8CC E = -888.773538 Eh	8CD E = -888.763086 Eh
10CA E = -888.774175 Eh	10CB E = -888.741243 Eh	10CC E = -888.741243 Eh	10CD E = -888. Eh

2CE E = -888.	2CF E = -888. Eh	2CG E = -888. Eh	2CH E = -888.Eh
4CE E = -888.	4CF E = -888. Eh	4CG E = -888.7744825 Eh	4CH E = -888.Eh
6CE E = -888.	6CF E = -888. Eh	6CG E = -888.777487 Eh	6CH E = -888.Eh
8CE E = -888.757817	8CF E = -888.752343 Eh	8CG E = -888.771768 Eh	8CH E = -888.768957Eh
10CE E = -888.	10CF E = -888. Eh	10CG E = -888. Eh	10CH E = -888.Eh

Different spin states of structure CA. Changes in oxide binding site.

 

2CA E = -888.776774 Eh	4CA E = -888.781785 Eh	6CA E = -888.792832 Eh	8CA E = -888.779846 Eh	10CA E = -888.774175 Eh
S2 = 3.63	S2 = 3.8	S2 =	S2 =	S2 =

Structures based on di-oxide D.

8DA E = -888.762674	8DB E = -888.771981 Eh	8DC E = -888.760815 Eh	8DD E = -888.758658 Eh
DA ΔE = eV	DB ΔE = eV

2DE E = -888. Eh	2DF E = -888. Eh	2DG E = -888.780611* Eh	2DH E = -888. Eh	2DI E = -888. Eh
4DE E = -888.Eh	4DF E = -888. Eh	4DG E = -888.783724 Eh	4DH E = -888. Eh	DI E = -888. Eh
6DE E = -888. Eh	6DF E = -888.777761 Eh	6DG E = -888.793033 Eh	6DH E = -888. Eh	6DI E = -888. Eh
8DE E = -888.757677 Eh	8DF E = -888.771829 Eh	8DG E = -888.783876 Eh	8DH E = -888.7758577 Eh	8DI E = -888.738596 Eh
10DE E = -888. Eh	10DF E = -888. Eh	10DG E = -888.778817 Eh	10DH E = -888. Eh	10DI E = -888. Eh