AP117

The AP117 dataset is a part of the supplementary information of the study Insights into Symmetry and Substitution Patterns Governing Singlet–Triplet Energy Gap in the Chemical Space of AzaphenalenesAtreyee Majumdar, Raghunathan RamakrishnanChemistry – A European Journal, 2026; 0:e03557. https://doi.org/10.1002/chem.202503557. This dataset provides the structures and excited-state energies of 104 azaphenalenes in their high-symmetry configurations, including 13 in their low-symmetry minimum-energy configurations, for a total of 117 systems. energies.csv contains S1, T1, and S1-T1 energies for all possible (104) azaphenalenes(APs) calculated with L-CC2/aug-cc-pVDZ method using Molpro. For the 13 APs that undergo geometric distortion, values for both high- and low-symmetry geometries are provided, resulting in 117 rows. zmatrix.zip contains all the zmatrices for all the APs, using the basis-set extrapolation technique for the geometries discussed in the article. For each system, a separate .zmat file containing the geometry in Z-matrix representation is provided, optimized at the CCSD(T)/cc-pVTZ level (estimated using a geometry scheme). XYZ.zip contains a separate XYZ file corresponding to each Z-matrix in zmatrix.