Figure 4. Structures of (a) CO/COt…H2O, (b) (CO)2 dimer, and (c) CO…Bz.
Each distance (pm) marked in a dotted line is given in parentheses at the CCSD(T)/aVTZ optimized geometry. The zero-point-energy (ZPE)-uncorrected/ corrected interaction energies (Ee/E0 in kJ/mol in bold) are given at the CCSD(T)/CBS level, using the MP2/aVTZ ZPE correction. EP maps are drawn at the MP2/aVTZ level (density isovalue: 0.001 au).