This dataset includes data used in the manuscript "Heteroatom Oxidation Controls Singlet-Triplet Energy Splitting in Singlet Fission Building Blocks".

1. To reduce the size of the compressed file, only the output (.out or .log) files of Gaussian TDDFT computations have been preserved.
2. Similarly, only the in/out files of TheoDORE computations have been preserved.
3. Please contact jacob.blaskovits@epfl.ch for further questions.
4. Compound nomenclature:
	Dimer names are given as {acceptor name}_{donor name}
	Monomer building blocks are named XXX_YYY, where XXX is a label referring to a core structure, and YYY are indices for the degree of oxidation of individual S and N atoms in that core.
	See paper ESI for structures of individual compounds.
	XXX labels are as follows (from previous work in Chem. Mater. 2021, 33, 7, 2567-2575):
		ACC1: thiophene
		ACC2: 2,1,3-benzothiadiazole (BT)
		ACC4: thieno[3,4-c]pyrrole-4,6-dione (TPD)
		ACC5: 2,2'-bithiazole (bTz)
		ACC7: benzo[1,2-c:4,5-c']dithiophene-4,8-dione(BDO)
		DON1: benzo[1,2-b:4,5-b’]dithiophene (BDT)
		DON2: 2,2'-bithiophene
		DON4: thieno[3,2-b]thiophene
		DON7: (E)-2-(2-(thiophen-2-yl)vinyl)thiophene (TVT)
		DON8: 3,4-ethylenedioxythiophene (EDOT) 
		DON9: 4,4-dimethyl-cyclopenta-[2,1-b:3,4-b′]dithiophene (CPDT)

5. In this dataset is found the following:

	- DIMER_THEODORE_OMEGAS
		contains a summary of fragment-based TheoDORE analysis of TDDFT-TDA outputs for 631 dimers
	
	- DIMER_THEODORE_OUTS
		contains TheoDORE analysis of TDDFT-TDA outputs for 631 dimers 
	
	- DIMER_VERTICAL_EXCITATIONS  
		contains TDDFT-TDA outputs for 631 dimers in their ground state geometries
	
	- MONOMER_S1_ADIABATIC
		contains adiabatic S1 TDDFT-TDA outputs for 11 non-oxidized and 67 oxidized building blocks
	
	- MONOMER_T1_ADIABATIC
		contains adiabatic T1 TDDFT-TDA outputs for 11 non-oxidized and 67 oxidized building blocks
	
	- MONOMER_VERTICAL_EXCITATIONS
	        contains TDDFT-TDA outputs for 11 non-oxidized and 67 oxidized building blocks in their ground state geometries
	
	- relevant_dimer_data.csv 
		contains all data for the 631 dimers used to generate the figures found in the paper
		The columns are as follows (a header also gives the following indices):
	
		COMP_name 			(indexed names referring to the building blocks contained in the dimer)
		S1_exc-S5_exc, T1_exc-T5_exc 	(first five singlet and triplet excitation energies in the dimer)
		S1AtoA, S1AtoD, S1DtoA, S1DtoD 	(fragment-based contributions to the S1 state)
		T1AtoA, T1AtoD, T1DtoA, T1DtoD 	(fragment-based contributions to the T1 state)
		dihedral 			(dihedral formed between the planes of the donor and the acceptor at the coupling site in the optimized dimer)
		dihedral_norm 			(dihedral formed between the planes of the donor and the acceptor at the coupling site in the optimized dimer; normalized between 0 and 90 degrees)
	        split				(energetic criterion: = S1_exc-2*T1_exc)
	
	- relevant_monomer_data.csv
		contains a summary of all data for the 78 non-oxidized and oxidized building blocks
		The columns are as follows (a header also gives the following indices):
	
	        COMP_name                       (indexed names referring to the building blocks contained in the dimer)
		HOMO, LUMO, GAP			{frontier molecular orbital energies)
	        Vert_S1				(first vertical excited state singlet)
		Vert_T1				(first vertical excited state triplet)
		Vert_Est			(energetic criterion in Franck-Condon regime: = Vert_S1-2*Vert_T1)
	        Adiab_S1			(first adiabatic excited state singlet)
		Adiab_T1			(first adiabatic excited state triplet)
		Adiab_Est			(energetic criterion in Franck-Condon regime: = Adiab_S1-2*Adiab_T1)
		UNIT				parent building block structure
		S1_ox				index of oxidation for first sulfur atom (0 = non-oxidized, 1 = mono-oxidized, 2 = di-oxidized)
		S2_ox				index of oxidation for second sulfur atom, if there is one (idem)
		N1_ox				index of oxidation for first nitrogen atom, if there is one (0 = non-oxidized, 1 = mono-oxidized)
		N2_ox				index of oxidation for second nitrogen atom, if there is one (idem)