DFT Calculations for "DFT and Mass Spectrometry Study of (–)ESI-Induced Fragmentation of the Highly Toxic Rodenticide Tetramethylenedisulfotetramine"

DFT calculation files for 2026 submitted publication (ACS Omega): DFT and Mass Spectrometry Study of (–)ESI-Induced Fragmentation of the Highly Toxic Rodenticide Tetramethylenedisulfotetramine

All calculations used Amsterdam Modeling Suite. Some run files include a header from running on an HPC cluster with Slurm. Files are organized in the following directories:

1. Condended Phase Mechanism - lowest energy pathway corresponding to Figure 2, Schemes a and b, for HMT, TETS, and HEXS
2. Gas Phase Mechanism - lowest energy pathway corresponding to Scheme S1 for HMT, TETS, and HEXS
3. Reactant Molecule Stability - QTAIM, IQA, and fragment energy calculations for 7 heteroadamantanes
4. Intermediate 1 Stability - QTAIM calculations for HMT, TETS, and HEXS
5. Intermediate 2 Stability - QTAIM, IQA, and fragment energy calculations for HMT, TETS, and HEXS
6. Kinetics_300degC_SPs - Single point calculations on transition state and reactant structures performed at 300 deg C to estimate rate constants and time shown in Table 1