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. 2022 Dec 30;14(1):207–213. doi: 10.1021/acs.jpclett.2c03299

Figure 1.

Figure 1

Two detected species and partial PES of the 2-naphthalenethiol dimer (see also Tables S1–S7 and Figure S3). The two cis-cis (CC-1 and CC-2) isomers observed experimentally are highlighted on the left. The conformational search used initially a DFT method (B3LYP-D3(BJ), blue trace) and the most stable isomers were later reoptimized at different calculation levels (the RI-SCS-MP2 and DLPNO-CCSD(T) results in green and red do not include zero-point corrections). The most stable isomers lack any S–H···S hydrogen bond. In all cases, stacked structures are preferred.