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Table 1 Energy levels of the frontier orbitals of molecules contacting with four Au atoms computed by DFT method

From: Low Tunneling Decay of Iodine-Terminated Alkane Single-Molecule Junctions

  Au4-C6DT-Au4 (eV) Au4-C6DA-Au4 (eV) Au4-C6DC-Au4 (eV) Au4-C6DI-Au4 (eV)
ELUMO − 1.99 − 1.85 − 2.58 − 2.61
EHOMO − 6.18 − 6.02 − 6.33 − 6.22
ELUMO-EAu 2.21 2.35 1.62 1.59
EAu-EHOMO 1.98 1.82 2.13 2.02