“…Regarding the comparison between theory and experiment, however, large discrepancies have been found for some conjugated molecules between theoretical predictions 13,14,15,16,17 and experimental conductances. 1,2,3,4,5,6 Many efforts have been made on the theoretical side 18,19,20,21,22,23 to understand this discrepancy and several possible reasons have been discussed. For example, the self-interaction error (SIE) and the underestimation of the transport gap in density functional theory (DFT) based ab initio calculations, 21,24 and the neglect of the dynamical correlation effect in the non-interacting Landauer formalism.…”