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. 2024 Jul 5;29(13):3211. doi: 10.3390/molecules29133211

Figure 5.

Figure 5

The energetic profile (black line) and atomic charge of hydrogen along the formic-acid-generation reaction coordinate on Pd2Cl2 catalytic site. The red dotted and blue dashed lines denote the calculated Hersheld atomic charges of H bound to O and C, respectively.