Decomposition of the total dimer interaction energy (E_TOTAL) into contributing components from CLP-PIXEL calculations for the hydrogen bond dimers in 1–3. Energies are in kJ mol⁻¹.

System	E COULOMBIC	E POLARISATION	E DISPERSION	E REPULSION	E TOTAL
1	−227.3	−158.2	−25.7	350.0	−61.1
2	−545.8	−209.1	−24.7	287.0	−492.7
3d1	−188.8	−123.3	−23.7	258.1	−77.8
3d2	−214.2	−150.6	−24.3	319.8	−69.3