Table 1.

Essential electronic properties of nitroacetylene (1) and TACs 2a–2c

	Global properties			Local properties
	μ/a.u.	ω/eV	N/eV	P −X	P −Y	N X/eV	N Y/eV	P +α	P +β	ω α/eV	ω β/eV
1	−0.1771	3.14						−0.10	0.33	−0.30	1.05
2a	−0.1406	1.46	2.78	0.42	0.01	1.18	0.03
2b	−0.1330	1.27	2.92	0.21	0.19	0.60	0.57
2c	−0.1276	1.55	3.71	0.34	0.25	1.26	0.94