Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material

Table 2

Computed energies of BCNDTS molecule in meV at constrained values of α and β.

α/β	0	30	60	90	120	150	180
0	0.00	22.49	168.53	299.45	175.29	48.11	20.81
30	22.49	44.66	190.59	322.43	197.87	70.65	43.80
60	168.53	190.59	336.63	470.07	344.77	217.48	191.13
90	299.45	322.43	470.07	605.67	478.14	350.73	324.12
120	175.29	197.87	344.77	478.14	352.83	226.51	199.81
150	48.11	70.65	217.48	350.73	226.51	99.72	72.60
180	20.81	43.80	191.13	324.12	199.81	72.60	45.36