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Another discrepancy exists in the dπ band near X point instead of Γ point in dσ band due to the similar reason. dπ orbitals have increased hybridization strength with another unoccupied MO close to LUMO+2 from Γ to X, while this unoccupied MO is discarded during disentangling.
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Another discrepancy exists in the dπ band near X point instead of Γ point in dσ band due to the similar reason. dπ orbitals have increased hybridization strength with another unoccupied MO close to LUMO+2 from Γ to X, while this unoccupied MO is discarded during disentangling.
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