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. 2020 Nov 3;26(67):15690–15699. doi: 10.1002/chem.202003768

Figure 2.

Figure 2

Energy decomposition terms (in kcal mol−1) as a function of the C−O distance r (in Å) for Fe(CO)6 2+ (pink), Mn(CO)6 + (orange), Cr(CO)6 (green), V(CO)6 − (blue) and Ti(CO)6 2− (turquoise). One C−O distance (frag‐CO) has been varied in a stepwise manner from 1.00 to 1.25 Å while keeping its corresponding M‐C distance fixed at 1.95 Å; the rest of the system (frag‐M(CO)5) is frozen in the same geometry as the fully optimized overall system. All data obtained at the ZORA‐BLYP/TZ2P level of theory.