This dataset includes all data used in the manuscript "Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers".

1. To reduce the size of the compressed file, only the output (.log) files of Gaussian TDDFT computations have been preserved.
2. Similarly, only the in/out files of TheoDORE computations have been preserved.
3. See paper ESI for details on compound nomeclature.
4. Please contact jacob.blaskovits@epfl.ch for further questions.

In this dataset is found the following:

DIMER_DATA  
	contains the TDDFT outputs and TheoDORE inputs/outputs for the 2944 dimers

MONOMER_DATA
	contains the TDDFT outputs for the 92 donor and 32 acceptor monomers used to generate the 2944 dimers

relevant_data.csv 
	contains all of the data for the 2944 compounds used to generate the figures found in the paper and the plots in the interactive Materials Cloud app. 
	The columns are as follows (a header also gives the following indices):

	COMP_names 			(indexed names referring to the cores and functional groups occuring in this dimer)
	S1_exc, T1_exc, S1_T1_split 	(dimer excitation energies and splitting)
	S1AtoA, S1AtoD, S1DtoA,S1DtoD 	(fragment-based contributions to the S1 state)
	T1AtoA, T1AtoD, T1DtoA,T1DtoD 	(fragment-based contributions to the T1 state)
	D_HOMO, D_LUMO, D_gap 		(FMO energies of the constituent donor monomer)
	A_HOMO, A_LUMO, A_gap 		(FMO energies of the constituent acceptor monomer)
	D_S1, D_T1, D_split 		(Excitation energies of the constituent donor monomer)
	A_S1, A_T1, A_split 		(Excitation energies of the constituent acceptor monomer)
	dft_dihedral_norm 		(Dihedral angle formed between the donor and the acceptor in the optimized dimer; normalized between 0 and 90 degrees)
	SMILES 				(the SMILES string of the dimer)