Au⋅⋅⋅H-X (X=N or C) Intramolecular Interactions in Gold (I)-NHC Carbene Complexes with Potential Anticancer Properties: A Quantum Mechanical Study with Two Basis Sets.

When using LanL2DZ basis sets, the percent error for the bond lengths ranges from 0.9 to 7.67 %, while the percent error for bond angles ranges from 0 to 8.3 % which are within the same range that Binbay [31] reported using DFT in combination with LanL2DZ basis sets for a half‐sandwiched Ruthenium complex, which is quite significant, if one considers that Ru does not have the substantial relativistic effects that gold has and we still obtained about the same percent errors.

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