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. 2023 May 11;19(11):3251–3275. doi: 10.1021/acs.jctc.3c00039

Figure 10.

Figure 10

Representative molecules from the outliers in the bond-angle RMSD box plot for Sage 2.0.0. The major angle deviation with respect to the QM minimized structure is quantified below each molecule, and the angle parameter applied is given above the name of each molecule, along with its QCArchive record id. Angle parameters a31 and a32 (with the SMIRKS patterns [*:1]∼[#16X4:2]∼[*:3] and [*:1]–[#16X4,#16X3+0:2]–[*:3] respectively), for angles with hypervalent sulfur at their center are applied in these cases. The green colored structures are QM optimized geometries (reference) and the cyan colored structures are Sage 2.0.0 optimized geometries.