HOMO, LUMO, E_gap, ionization potential (IP), and electron affinity (EA) of WR and W1–W7 molecules.

Molecules	HOMO (eV)	LUMO (eV)	E gap (eV)	IP (eV)	EA (eV)
WR	−5.77	−3.51	2.26	6.45	2.84
W1	−6.11	−3.95	2.15	6.74	3.32
W2	−5.91	−3.72	2.18	6.57	3.08
W3	−5.74	−3.51	2.23	6.41	2.86
W4	−5.72	−3.51	2.21	6.37	2.87
W5	−5.75	−3.52	2.22	6.42	2.86
W6	−5.67	−3.42	2.25	6.32	2.79
W7	−5.62	−3.39	2.23	6.27	2.76