| Sumario: | 16 pages. -- Figure S1. Simplified interaction potential energy surface (iPES) between theobromine and adenine. -- Figure S2. Extended interaction potential energy surface (iPES) between theobromine and adenine. -- Figure S3. Simplified interaction potential energy surface (iPES) between theobromine and 4- aminopyrimidine. -- Figure S4. Extended interaction potential energy surface (iPES) between theobromine and 4-aminopyrimidine. -- Table S1. Relative stability of TB+A conformers. ZPE and BSSE corrected binding energy (BE) values are computed at 0 and 298 K. The colours match those in the iPES presented. -- Table S2. Relative stability of TB+AP conformers. ZPE and BSSE corrected binding energy (BE) values are computed at 0 and 298 K. The colours match those in the iPES presented. -- Figure S5. REMPI spectra of a) Adenine, b) Theobromine, c) Adenine + Theobromine dimer and d) 4-aminopyrimidine + Theobromine dimer. -- Figure S6. Comparison between the experimental IRIDS spectra and the computed simulated ones for TB+A dimer at B3LYP-ED=GD3BJ/def2TZVP level. -- Figure S7. Comparison between the experimental IRIDS spectra and the computed simulated ones for TB+A dimer at M06-2X/6-311++G(d,p) level. -- Figure S8. Comparison between the experimental IRIDS spectra and the computed simulated ones for TB+AP dimer at B3LYP-ED=GD3BJ/def2TZVP level. -- Figure S9. Comparison between the experimental IRIDS spectra and the computed simulated ones for TB+AP dimer at M06-2X/6-311++G(d,p) level. -- Figure S10. Structures of different dimers forming W-C mimic interactions, computed at B3LYPED=GD3BJ/def2TZVP. -- Table S3. Results from a second-order intramonomer/third-order intermonomer SymmetryAdapter Perturbation Theory (SAPT2+(3)/aug-cc-pVDZ) binding energy decomposition of dimers presented in Table 1 and Figure S10. values in kJ·mol-1
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