. 2015 Aug 14;2(Pt 5):563–574. doi: 10.1107/S2052252515012130

Table 3. Lattice energy and intermolecular interaction energies of selected molecular dimers (kJmol¹) in rubrene obtained using the ED models in XD2006.

’Theory-multipole’ values are from the multipole projection of theoretical static structure factors. Symmetry operations are listed in Table 1 ▸.

	ED model	Method	E _rep	E _es (includes E _pol)	E _disp	E _tot
Lattice energy	100K	Experimental	178.1	64.2	377.9	264.0
	100K	Theory-multipole	178.1	67.5	377.9	267.3
	20K	Experimental	186.4	69.6	384.7	267.9
	20K	Theory-multipole	186.4	63.4	384.7	261.7
CC stackingⁱ (dimer I)	100K	Experimental	65.7	4.1	131.7	70.1
	100K	Theory-multipole	65.7	9.0	131.7	75.0
	20K	Experimental	69.2	4.2	134.0	69.0
	20K	Theory-multipole	69.2	7.4	134.0	72.2
C4H5ⁱⁱ (dimer II)	100K	Experimental	36.8	9.3	76.7	49.2
	100K	Theory-multipole	36.8	13.9	76.7	53.8
	20K	Experimental	38.0	10.7	77.8	50.5
	20K	Theory-multipole	38.0	13.8	77.8	53.6
H8H8^iv (dimer III)	100 K	Experimental	16.1	10.4	29.2	23.5
	100 K	Theory-multipole	16.1	4.1	29.2	17.2
	20K	Experimental	16.9	7.2	29.8	20.1
	20K	Theory-multipole	16.9	4.5	29.8	17.4
H9H9^v (dimer IV)	100K	Experimental	3.3	0.1	8.9	5.8
	100K	Theory-multipole	3.3	0.0	8.9	5.6
	20K	Experimental	3.8	0.1	9.4	5.5
	20K	Theory-multipole	3.8	0.0	9.4	5.6

Table 3. Lattice energy and intermolecular interaction energies of selected molecular dimers (kJmol1) in rubrene obtained using the ED models in XD2006.