. 2022 Jan 12;2(3):179–190. doi: 10.1021/acsphyschemau.1c00029

Table 1. Summary of DFT-Calculated Energies of the Gas-Phase HOMO, LUMO, and Band Gap in eV as Well as Dipole Moments from DFT in Debye (along the Length of the Molecular Wire)^a.

compounds	HOMO	LUMO	band gap	dipole	nonshorting junctions (%)	V_trans⁺	V_trans^–
OPE3	–5.63	–2.09	3.54	0.52	93⁴⁹	0.65	0.8
OPEFUp	–5.82	–2.35	3.47	–2.55	96	0.70	–1.11
OPEFDown	–5.72	–2.23	3.48	1.03	73	0.69	–0.98
OPE-OMe	–5.57	–2.00	3.57	3.53	83	0.64	–0.88
OPPy	–5.84	–2.38	3.46	–3.40	88	0.25	–0.60
diSAc-OPE3	–5.56	–2.11	3.45	0.00	92⁴⁹	0.68	–0.92
diSAc-OPE4F	–5.96	–2.52	3.44	0.00	82	0.65	–1.09
mOPE3	–5.75	–2.13	3.61	0.02	52	0.78	–0.89
mOPEFUp	–5.98	–2.38	3.59	–3.03	31	0.75	–1.00
mOPEFDown	–5.86	–2.27	3.59	0.54	72	0.72	–1.16
mOPE-OMe	–5.68	–2.05	3.63	3.01	96	0.66	–0.83
mOPPy	–5.98	–2.37	3.60	–4.14	88	0.29	–0.55

The last three columns summarize the experimental yield of working junctions and V_trans (V) at positive and negative bias for Au^TS/SAM//EGaIn tunneling junctions for the molecules shown in Figure 1.

Table 1. Summary of DFT-Calculated Energies of the Gas-Phase HOMO, LUMO, and Band Gap in eV as Well as Dipole Moments from DFT in Debye (along the Length of the Molecular Wire)a.

Table 1. Summary of DFT-Calculated Energies of the Gas-Phase HOMO, LUMO, and Band Gap in eV as Well as Dipole Moments from DFT in Debye (along the Length of the Molecular Wire)^a.