Table 2. Energy components (kJ mol⁻¹) for the interactions between molecules in the Cr(CO)₆ structure.

All calculations used 6-31G** basis sets.

Cr⋯Cr (Å)	DFT	Coulomb	Polarization	Dispersion	Repulsion	Total	Reference
6.203	CE-B3LYP	−5.8	−0.4	−13.9	8.3	−11.7	Mackenzie et al. (2017 ▸)
	WB97X-D3	−5.9	−1.7	−15.5	12	−11.1	This work
6.244	CE-B3LYP	−6	−0.4	−13.9	8.8	−11.5	Mackenzie et al. (2017 ▸)
	B3LYP	−5.8	−1.8	−18.7	13	−13.3	Maloney et al. (2015 ▸)
	WB97X-D3	−8.4	−2.8	−15.4	12.5	−14.2	This work
6.882	CE-B3LYP	−4.4	−0.3	−8.4	5	−8	Mackenzie et al. (2017 ▸)
	B3LYP	−4.3	−1.1	−11.2	7.4	−9.1	Maloney et al. (2015 ▸)
	WB97X-D3	−4.4	−1.4	−9.2	7.4	−7.6	This work