Table 3. Symmetry Codes, Bonding Types, Interaction Energies of the Basic Molecular BU₀s with Neighboring Ones (E_int, kcal/mol) with the Highest Values (More Than 10% of the Total Interaction Energy) and the Contributions of These Energies to the Total Interaction Energy (%) in the Polymorphic Structures I–III.

dimer	symmetry operation	Eint, kcal/mol	contribution to the total interaction energy, %	interaction type
Polymorph I
I_d1	–x, 1 – y, −z	–17.4	22.7	O–H···O
I_d2	1 – x, −y, −z	–9.6	12.6	nonspecific
I_d3	–x, −y, −z	–8.2	10.7	stacking between benzoic acid groups
Polymorph II, Conformer A
IIA_d1	–x, 2 – y, 1 – z	–17.1	23.6	O–H···O
IIA_d2	1 – x, 2 – y, 2 – z	–12.6	17.4	stacking between dimethylphenyl groups
IIA_d3	–x, 1 – y, 2 – z	–8.6	11.9	C–H
IIA_d4	–x, 1 – y, 1 – z	–8.4	11.6	stacking between benzoic acid groups
Polymorph II, Conformer B
IIB_d1	–x, 2 – y, 1 – z	–16.0	21.9	O–H···π···O
IIB_d2	1 – x, 2 – y, 2 – z	–12.3	16.9	stacking between dimethylphenyl groups
IIB_d3	–x, 1 – y, 1 – z	–8.7	11.9	stacking between benzoic acid groups
Polymorph III
III_d1	1 – x, 1 – y, −z	–17.7	24.3	O–H···O
III_d2	–x, 2 – y, −z	–9.4	12.9	stacking between benzoic acid groups
III_d3	–1 – x, 2 – y, 1 – z	–8.5	11.6	nonspecific
III_d4	–x, 1 – y, 1 – z	–7.6	10.4	nonspecific