Table 3.

Average intra-monomer couplings of the trimer structure in units of meV. Upper triangle values based on the crystal structure. Lower triangle values based on the MD trajectory.

	1	2	3	4	5	6	7	8	8B
1	–	−10.78	0.47	−0.57	0.60	−1.67	−0.68	−0.01	3.17
2	−9.96	–	3.19	0.75	0.16	0.97	0.54	0.07	0.46
3	0.44	2.91	–	−7.36	−0.02	−0.85	0.16	0.22	0.08
4	−0.50	0.83	−6.18	–	−7.44	−1.70	−6.28	−0.16	0.15
5	0.56	0.06	−0.18	−7.86	–	7.87	0.20	0.52	0.38
6	−1.26	0.93	−0.81	−1.65	6.92	–	3.64	−0.48	0.93
7	−0.61	0.19	0.15	−5.23	0.58	4.09	–	−0.75	−1.08
8	0.01	0.08	0.18	−0.14	0.50	−0.39	−0.65	–	0.49
8B	2.60	0.41	0.09	−0.15	0.35	−0.90	−1.08	0.45	–