Calculated total energies (E₀), zero-point energies (ZPE), thermal corrections (H_T) and heats of formation (HOFs) of the reference compounds.

Compd	E 0 a (a.u.)	ZPEb (kJ mol−1)	H T b (kJ mol−1)	ΔHf,gas (kJ mol−1)
CH4	−40.541022	115.8	10.1	−74.6c
NH3	−56.589815	89.1	10.1	−45.9c
CH3NO2	−245.127760	128.9	11.7	−81.0c
CH3CN	−132.816078	117.4	12.0	74.0c
CH3N3	−204.186410	130.3	14.3	293.4 (ref. 9)
CH3NF2	−294.351870	121.4	13.7	−98.0d
CH3NH2	−95.908614	165.7	11.5	−23.5c
CH3NHNO2	−300.491413	174.6	16.1	−73.2 (ref. 10)
CH3NHNH2	−151.253386	211.3	13.5	94.5c
CH3CH(NO2)2	−489.043812	210.0	23.0	−105.1e
CH3C(NO2)3	−693.610990	213.7	29.4	−73.9e
CH3N NCH3	−189.363781	218.2	16.1	146.0d
CH3NHNHCH3	−190.578383	282.9	17.1	90.0 (ref. 11)
CH3CH CHCH3	−157.306017	278.9	17.0	−10.8c
	−248.398244	229.8	13.8	140.6 (ref. 12)
	−226.304546	184.6	12.4	177.4 (ref. 12)
	−242.358564	155.0	11.9	192.7 (ref. 13)

^aCalculated at the B3LYP/def2-TZVPP level.

^bCalculated at the B3LYP/6-311G(d,p) level, and the scaling factor is 0.9888 for ZPE and 1.0062 for H_T.¹⁴

^cObtained from http://webbook.nist.gov.

^dCalculated at G4 level.

^eObtained by isodesmic reaction.