Quantum chemical calculations of PCBM (part 1): geometry optimization in ground state of C60, methyl 4-phenylbutanoate and PCBM in vacuum.
All quantum chemical calculations were performed using the Gaussian 16 software package. Initial molecular structures were built using the Avogadro molecular editor [2]. The published dataset includes model structures of C60, methyl 4-phenylbutanoate, and PCBM. The calculation results are provided as output (.log) and checkpoint (.chk) files.
Calculation details: Ground-state geometry optimizations were carried out at the DFT/ωB97-XD/6-311G(d,p) level of theory.
Acknowledgments: The authors acknowledge the Center for Collective Use of Equipment of the SCIT Supercomputer Complex of the National Academy of Sciences of Ukraine, hosted by the V.M. Glushkov Institute of Cybernetics of the National Academy of Sciences of Ukraine.