Table 1. Computed Mn–Mn Exchange Coupling Constants (J_ij in cm^–1), Ground Spin State (S_GS), and First Excited Spin State (S_ES), Their Energy Separation (ΔE_ES in cm^–1), and Energy Difference between the Ground State and the Lowest-Lying Spin Doublet State (ΔE_S=1/2 in cm^–1) for All S₂–NH₃ Models.

	exchange coupling constants, Jij						spin states
	J12	J13	J14	J23	J24	J34	SGS	SES	ΔEES	ΔES=1/2
A1	18.2	0.1	3.6	–3.7	0.5	–32.3	7/2	5/2	41.0	216.9
A2	–42.7	3.9	–1.5	12.5	2.1	3.4	5/2	7/2	27.1	49.4
A3	–20.3	2.7	6.6	11.6	1.8	12.6	7/2	5/2	17.4	101.8
A4	–17.0	–5.4	3.6	8.5	2.0	–2.0	1/2	3/2	8.4
A5	–28.9	0.9	0.4	21.0	–2.0	–43.4	1/2	3/2	59.7
A6	–14. 8	0.6	6.8	11. 6	2.2	36.3	7/2	5/2	9.4	214.5
A7	–12.0	–2.3	7.3	14.3	2.4	39.3	5/2	7/2	1.1	198.7
A8	–21.2	10.8	13.5	28.2	0.8	–45.0	1/2	3/2	37.2
A9	–17.3	8.9	9.6	24.5	–1.4	–56.8	1/2	3/2	36.3
A10	–11.8	–10.4	5.2	12.7	2.0	2.3	1/2	3/2	0.8
B1	–17.4	4.4	1.3	19.6	1.9	–10.6	1/2	3/2	17. 8
B2	29.3	16.5	13.9	27.5	0.9	–6.9	13/2	11/2	14.2	355.5
B3	–14.8	2.7	2.4	20.9	1.7	–9.2	1/2	3/2	16.0
B4	33.0	10.7	5.0	31.9	1.9	–2.4	13/2	11/2	16.2	346.9
C1	–17.1	6.2	1.1	20.5	0.7	–15.8	1/2	3/2	20.4
C2	–15.4	0.2	2.2	17.9	1.7	–10.5	1/2	3/2	19.8
C3	32.9	10.4	5.6	29.5	1.5	–12.3	5/2	7/2	4.1	305.4
D1	26.4	–7.0	9.3	–27.4	–0.2	–8.3	5/2	3/2	82.1	149.8
D2	16.5	–5.5	2.2	8.8	–0.1	–34.1	7/2	5/2	1.6	117.9
D3	24.9	–9.2	1.3	–30.1	0.4	–22.7	5/2	3/2	89.6	181.4
D4	–42.3	–1.3	–0.5	19.0	1.3	–14.6	1/2	3/2	37.7
D5	–31.9	33.7	2.6	28.2	1.4	–21.7	1/2	3/2	28.7
D6	28.2	16.6	8.4	–25.7	–0.2	–10.9	5/2	7/2	21.8	110.2
D7	18.9	–12.8	1.4	32.8	1.3	–25.8	5/2	7/2	6.1	36.1
D8	27.0	1.3	1.4	–24.8	–1.3	–39.2	5/2	3/2	102.3	222.9
E1	–34.14	4.49	–0.16	18.74	0.93	–33.13	1/2	3/2	58.1
E2	–37.9	–2.0	0.3	17.2	1.8	–19.8	1/2	3/2	45.6
E3	–33.7	–1.2	–0.6	16.3	1.6	–19.1	1/2	3/2	42.4
E4	5.9	–3.4	0.1	16.8	0.4	–92.3	5/2	3/2	27.4	44.1
S2	–17.3	1.8	1.6	17.0	2.2	–15.6	1/2	3/2	25.7
S2H	–15.0	0.1	2.3	18.9	2.0	–12.4	1/2	3/2	21.3