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

Table 2. Lattice energy and intermolecular interaction energies of selected molecular dimers (kJmol¹) in rubrene obtained from the PIXEL calculations using the ED from the DFT method.

The values reported in the first and second lines correspond to the crystal geometry at 100K and 20K, respectively. Symmetry operations are listed in Table 1 ▸.

Molecular dimers	Interaction distance ()	Centroidcentroid distance ()	E _es	E _pol	E _disp	E _rep	E _tot
Lattice energy			54.3	33.6	304.5	166.6	225.8
Lattice energy			56.6	35.0	309.8	175.1	226.3
CC stackingⁱ (dimer I)	3.706(1)	7.160(2)	8.5	13.8	110.2	62.7	69.8
CC stackingⁱ (dimer I)	3.694(1)	7.160(2)	9.3	14.4	112.3	66.5	69.5
C4H5ⁱⁱ (dimer II)	2.825(1)	7.953(3)	15.2	6.5	61.9	35.2	48.5
C4H5ⁱⁱ (dimer II)	2.817(1)	7.930(2)	15.5	6.7	62.6	36.3	48.5
H8H8^iv (dimer III)	2.268(1)	13.875(4)	6.6	2.7	24.2	14.6	18.8
H8H8^iv (dimer III)	2.264(1)	13.868(3)	7.0	2.8	24.6	15.2	19.1
H9H9^v (dimer IV)	2.667(1)	15.170(2)	1.1	0.4	7.6	2.4	6.6
H9H9^v (dimer IV)	2.623(1)	15.152(2)	1.2	0.5	8.1	2.9	6.9

Table 2. Lattice energy and intermolecular interaction energies of selected molecular dimers (kJmol1) in rubrene obtained from the PIXEL calculations using the ED from the DFT method.

Table 2. Lattice energy and intermolecular interaction energies of selected molecular dimers (kJmol¹) in rubrene obtained from the PIXEL calculations using the ED from the DFT method.