Table 2.

Intra-monomer average couplings from monomer structure in units of meV. Upper triangle: intra-monomer couplings based on the monomer crystal structure. Lower triangle: based on the monomer MD trajectory (grey background). Couplings with absolute values above 1 meV are highlighted in bold.

	1	2	3	4	5	6	7
1	–	−10.78	0.47	−0.57	0.60	−1.67	−0.68
2	−4.26	–	3.19	0.75	0.16	0.97	0.54
3	0.61	3.50	–	−7.36	−0.02	−0.85	0.16
4	−0.29	0.76	−7.18	–	−7.44	−1.70	−6.28
5	0.50	0.14	−0.18	−9.40	–	7.87	0.20
6	−0.99	1.21	−0.89	−1.84	7.59	–	3.64
7	−0.79	1.11	1.75	−4.1	0.77	5.68	–