This dataset includes all data used in the manuscript "DESIGNING SINGLET FISSION CANDIDATES FROM DONOR-ACCEPTOR COPOLYMERS". To reduce the size, only the input (.com) and output (.log) files of Gaussian computations are preserved. Similarly, only the in/out files of theodore computations are preserved. All data used to contruct the figures were extracted from the output files contained in this dataset. The contents are as follows: 0-BENCHMARK contains all data for the benchmarking using the BDT-TDO and COMP65 dimers discussed in the main text and the SI. 1-UNSUBSTITUTED_DIMERS contains all data for the 81 D-A dimers. 2-UNSUBSTITUTED_TETRAMERS contains all data for the subset of 21 D-A-D-A tetramers. 3-UNSUBSTITUTED_MONOMERS contains all data for the 9 donor cores and 9 acceptor cores used to generate the 81 D-A dimers. 4-SUBSTITUTED_BITHIOPHENE-BT_DIMERS contains all data for the 25 functionalized bithiophene-BT dimers. 5-SUBSTITUTED_BITHIOPHENE-BT_MONOMERS contains all data for the 5 functionalized bithiophene donor monomers and 5 functionalized benzothiadiazole acceptor monomers used to generate the 25 bithiophene-BT dimers. all_results_81_dimers.csv contains a summary of the extracted vertical and adiabatic excited state dimer data used to screen for iSF candidates this file contains a header which defines each column Brief README files containing further details can be found in some directories. Dimers are labelled according to "COMPxy_000000", where x is the acceptor core and y is the donor core. The chemical structures corresponding to these indices are given in part 1 of the SI. Contact jacob.blaskovits@epfl.ch for further details.