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. 2021 May 6;40(10):1492–1502. doi: 10.1021/acs.organomet.1c00143

Table 4. Calculated Natural Atomic Charges in the Gold and Silver π-Complexes in the Gas Phase (UH Corresponds to an Unsaturated Hydrocarbon).

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a

Calculations were performed at the mPW1PW91/cc-pVTZ/LanL2DZ level of theory.

b

Values in brackets correspond to a sum with directly attached hydrogen atoms.