Correction to “Ultrafast Transversal CISS Effect Observed in a Chiral Photoswitching Molecule”

The calculations reported in ref (1) have used two different structures for the S enantiomers of molecule 1─one obtained by reflection in the zy plane and the other obtained by reflection in the yx plane, as shown in Figure 1 below. Inadvertently, this caused erroneous axis labeling, which we clarify here. The two structures of the S enantiomer─marked S(zy) and S(yx) in the figure─are identical, but their orientations differ. All calculations for molecule 1 reported in ref (1) have been done for the S(yx) structure. For molecule 2, we used the S enantiomer obtained by reflection in the zx plane, denoted as S(zx) in Figure 1. (Figure presented) This does not affect the findings and conclusions reported in ref (1). However, the following statements need to be corrected: The mirror plane for molecule 1 was yx, not zy. The mirror plane for molecule 2 was zx, not zy. Eqs 2 and 3 in ref (1) apply to the zy mirror plane. The corresponding equations for the yx plane are (Formula presented) and (Formula presented) leading to the same conclusion. Similar equations can be derived for the zx mirror reflection. Our Zenodo deposition (https://zenodo.org/records/16436829) included raw outputs for R and S(zy) structures for molecule 1 and R and S(zx) structures for molecule 2. Now we provide the raw outputs for the S(yx) structures for molecule 1 (https://zenodo.org/records/16912684). The values of the selected SOC matrix elements in the Supporting Information were for the S(zy) structure of molecule 1. The SOC matrix elements for the S(yx) structure show similar trends, but signs are reversed for different elements. Figure 4 has been corrected as shown below. The correct values of the angles between μ⃗ and S⃗ for state |4A⟩ (where μ⃗ is the dipole moment of the reference state) are 107.5° and 72.5° for R and S(yx) structures, respectively. The correct values of ⟨S _x⟩, ⟨S_y⟩, and ⟨S_z⟩ for state |4Aα⟩ are (−0.26, −0.15, 0.21) and (0.26, 0.15, 0.21) for the R and S(yx) enantiomers, respectively.