Research data underlying the manuscript "Classification of Doubly Excited Molecular Electronic States" by M. T. do Casal, J. M. Toldo, M. Barbatti and F. Plasser.

Research data underlying the manuscript "Classification of Doubly Excited Molecular Electronic States" by M. T. do Casal, J. M. Toldo, M. Barbatti and F. Plasser. Content: Single point calculations were performed on the systems below. Each molecule folder contains subfolders with inputs and outputs at the electronic structure level indicated below. 1. Formaldehyde Dimer a. ADC(3) 2. Polyenes a. DFT/MRCI b. ADC(3) c. MRCISD d. TDDFT 3. Cycloaddtion of Ethylene a. MRCISD 4. DPP Dimer a. DFT/MRCI 5. Tetracene Dimer a. DFT/MRCI 6. Tetrazine a. DFT/MRCI 7. bis-Thiophene a. DFT/MRCIa singlets DFT/MRCI folders contain the following files: control: TURBOMOLE's input file coord: Input geometry for TURBOMOLE and DFT/MRCI mrci.inp: Input file for DFT/MRCI run_dftci.inp: Input file for the driver interfacing TURBOMOLE and DFT/MRCI mrci.sum: Summary of DFT/MRCI calculations ADC(3) folders contain the following files: qchem-monomer.in: Q-Chem input file qchem.out: Q-Chem output file libwfa_summ.txt: Output file summarising excited state properties MRCISD folders contain: INPUT directory: All necessary input files for COLUMBUS LISTINGS: All output files generated by COLUMBUS TDDFT folders contain: coord.qchem: Input geometry for Q-Chem qchem.in: Q-Chem input file qchem.out: Q-Chem output file libwfa_summ.txt: Output file summarising excited state properties Output files for TheoDORE summarising excited state properties are also provided: tden_summ.txt: Output file from TheoDORE for the transition density matrix analysis sden_summ.txt.: Output file from TheoDORE for the state density matrix analysis. All results used for plotting are compiled in two datasets: cycloaddition.csv and polyenes.csv.