All optimized structures for electronic coupling
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These optimized structures provided the correct active space, enabling us to perform the coupling calculations accurately. To check the impact of dynamic correlation, NEV-PT2 calculations were also done for the following 6 structures: 2_frame_12.xyz 2_frame_14.xyz 9_frame_12.xyz 17_frame_3.xyz 21_frame_4.xyz 23_frame_1.xyz
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Zenodo创建时间：
2023-08-07
