Table 11. Calculated Values of NBO Charge Transfer from the Donor AS5 Molecule to the Acceptor PC61BM Polymer and Their Related Stabilization Energies.

donor NBO (AS5)	acceptor NBO (PC61BM)	E2 kcal/mol
π C1–C6	π* C247–C258	0.11
π C25–C26	σ* C286–H299	0.81
σ C44–H48	σ* O218–C289	0.05
σ C70–H159	π* C271–C273	0.08
π C187–C188	σ* C290–H302	0.21
σ C188–H191	σ* O217–C290	0.06
σ C188–H191	π* O218–C289	0.08
σ C188–H191	σ* C290–H302	0.11