Simulation results of donor-acceptor type polymer solar cell materials are presented in the database. There are about 4000 monomer and more than 1000 dimer results obtained using the DFT and the software Gaussian 09 (TZVP/B3LYP). The data contains energy minimized molecular geometry, highest occupied and lowest unoccupied molecular orbital energy, lowest triplet excitation energy, permanent dipole moment, packing ratio using covalent radii, etc.
[Please see the journal article for machine learning results using this database]
A SMALL REPOSITORY OF POLYMER MATERIAL SIMULATIONS
A small set of donor-acceptor polymer materials is modelled using a tight-binding based approach taking the DFT values as input. This database contains the DFT and the TB results of oligomers made of single to four monomer-units.