Bar Plot from Scientific Research

Experimental (300 K) and B) computed halogenarene (purple) and CH3arene (blue) interaction energies dissected using the thermodynamic double-mutant cycle shown in Figure 2. Negative energies correspond to favourable Xarene interactions. The example inset structures were calculated using M06-2X/def2-TZVP. Calculated interaction energies and geometries determined using other theory/basis set combinations and X-ray structures are provided in Tables S1S6 and Figure S1S3, Supporting Information).

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