Table 4. CE-B3LYP and PIXEL estimates of energy components and total energies for the closest intermolecular interactions in Cr(CO)₆ .

All energies are in kJ mol⁻¹ and PIXEL results are from Maloney et al. (2015 ▸).

Cr⋯Cr distance (Å)		E ele	E pol	E dis	E rep	E tot
6.203†	CE-B3LYP	−5.8	−0.4	−13.9	8.3	−11.7
6.208	CE-B3LYP	−3.2	−0.4	−12.9	5.9	−10.4
	PIXEL	−2.6	−1.2	−16.9	8.9	−11.9
6.244	CE-B3LYP	−6.0	−0.4	−13.9	8.8	−11.5
	PIXEL	−5.8	−1.8	−18.7	13.0	−13.3
6.882	CE-B3LYP	−4.4	−0.3	−8.4	5.0	−8.0
	PIXEL	−4.3	−1.1	−11.2	7.4	−9.1

^†PIXEL results not reported for this pair by Maloney et al. (2015 ▸).