Table 3. Summary of the three strongest nitro group interactions at different temperatures.

Cp	T(K)	Involved atoms	D12 (Å)	D1cp (Å)	D2cp (Å)	ρtot (e Å−3)	2ρ (e Å−5)	λ1 (e Å−5)	λ2 (e Å−5)	λ3 (e Å−5)	ε	G(r CP) (kJ mol−1 a.u.−3)	V(r CP) (kJ mol−1 a.u.−3)	H(r CP) (kJ mol−1 a.u.−3)
Cp1	10	O81A—H62A	2.0316	1.281	0.751	0.109	2.14	−0.45	−0.45	3.05	0.00	46.7	−35	11.7
	35		2.0163	1.291	0.726	0.087	2.45	−0.36	−0.36	3.17	0.01	49.8	−32.9	16.9
	70		2.0393	1.302	0.737	0.086	2.34	−0.37	−0.37	3.08	0.01	47.8	−31.8	16.0
	100		2.0261	1.314	0.715	0.060	2.47	−0.25	−0.24	2.96	0.04	47.8	−28.1	19.7
Cp2	10	O82—H62	2.2634	1.408	0.886	0.060	1.21	−0.24	−0.22	1.66	0.09	24.8	−16.8	8.0
	35		2.2496	1.406	0.897	0.055	1.28	−0.25	−0.20	1.73	0.18	25.7	−16.6	9.1
	70		2.2930	1.418	0.912	0.053	1.14	−0.22	−0.20	1.56	0.08	23.1	−15	8.1
	100		2.3014	1.436	0.924	0.046	1.07	−0.21	−0.17	1.44	0.18	21.2	−13.4	7.8
Cp3	10	O81—H4A	2.3450	1.363	1.002	0.076	1.13	−0.26	−0.25	1.64	0.04	24.8	−18.8	6.0
	35		2.3489	1.375	1.005	0.069	1.09	−0.25	−0.24	1.58	0.03	23.5	−17.2	6.3
	70		2.3812	1.395	1.010	0.065	1.07	−0.25	−0.24	1.55	0.03	22.6	−16.2	6.4
	100		2.3671	1.396	1.001	0.058	1.05	−0.25	−0.21	1.50	0.15	21.7	−15.0	6.7