Table 2. Intermolecular contacts in pyridine III. All energies are in kJ mol⁻¹ and contact distances (in Å) were calculated with C—H distances reset to 1.089 Å.

Label	Centroid distance	Symmetry		Coulombic energy	Polarization energy	Dispersion energy	Repulsion energy	Total energy	Contacts
A	4.466	x + ½, −y + ½, −z +	PIXEL	−5.3	−3.5	−18.2	19.3	−7.7	C3H3⋯π = 2.61 Å (∠ = 129°)
B		−x + ½, y − ½, −z +	SAPT2+3	−8.4	−3.2	−23.7	26.2	−9.0
C		−x + ½, y + ½, −z +
D		x − ½, −y + ½, −z +
E	6.094	x − ½, −y + , −z +	PIXEL	−5.6	−3.8	−12.0	13.1	−8.3	C2H2⋯N1 = 2.69 Å (∠ = 142°)
F		−x + , y + ½, −z +	SAPT2+3	−6.8	−3.0	−13.8	16.0	−7.6
G		−x + , y − ½, −z +
H		x + ½, −y + , −z +
I	5.410	x, y − 1, z	PIXEL	−2.2	−1.5	−10.0	6.9	−6.9	Non-specific dispersion: highly slipped stack, β = 61°. Interplanar distance = 2.64 Å
J		x + 1, y, z	SAPT2+3	−4.7	−1.9	−13.4	12.9	−7.1
K		x − 1, y, z
L		x, y + 1, z
M	7.111	−x + 1, −y + 1, z + ½	PIXEL	0.0	−0.1	−1.0	0.0	−1.0	Long-range dispersion, H⋯H = 4.23 Å
N		−x + 1, −y + 1, z − ½	SAPT2+3	0.1	−0.1	−1.5	0.1	−1.4