Fragmentation Pathways of Diaminomaleonitrile: Automated Discovery and High-Level Energetics under Laser-Driven Conditions

Raw data supporting the computational study “Fragmentation Pathways of Diaminomaleonitrile: Automated Discovery and High-Level Energetics under Laser-Driven Conditions.” This folder contains results from both low-level and high-level calculations: Low-level: MOPAC PM7 High-level: Gaussian 16 M08HX/6-31+G(d,p) (with IOP(1/7=10,1/26=5)) In addition, the dataset includes DLPNO-CCSD(T)/cc-pVTZ single-point energies used to compute energy corrections on DFT-optimized stationary-point geometries.