Table 1.

Global and local electronic properties of nitroethene (1) and its selected 1-substituted derivatives (5–7)

		R	Global properties				Local properties
			μ (eV)	η (eV)	ω (eV)	N (eV)	P+ α	P+ β	ω α (eV)	ω β (eV)
	1	H	−5.33	5.45	2.61	1.07	0.01	0.44	0.02	1.15
	5	Cl	−5.50	5.24	2.88	1.00	0.01	0.45	0.02	1.29
	6	COOH	−5.47	5.00	2.99	1.15	0.05	0.64	0.14	1.92
	7	NO2	−5.98	5.03	3.56	0.62	0.05	0.52	0.18	1.84