Calculated total energies, zero-point energies, thermal corrections and heats of formation for the reference compounds.

Comp.	E 0	ZPE	H T	ΔHf,gas	Comp.	E 0	ZPE	H T	ΔHf,gas
CH4	−40.3796	0.0448	10.03	−74.60s	DIi	−257.6536	0.0467	11.65	335.14
NH3	−56.4155	0.0344	10.00	−45.94s	DJj	−461.7117	0.0480	18.28	436.03
DAa	−241.6631	0.0596	11.84	194.03	DKk	−461.7459	0.0496	17.86	349.68
DBb	−445.7561	0.0620	18.17	200.18	DLl	−257.6604	0.0474	11.47	327.24
DCc	−649.8453	0.0640	24.87	217.48	GN1m	−487.7724	0.0804	20.70	−115.69
DDd	−241.6631	0.0596	11.84	194.03	GN2n	−586.8482	0.0718	24.94	−313.80
DEe	−241.6365	0.0587	11.96	267.61	GN3o	−740.9992	0.0786	30.07	−118.55
DFf	−445.7307	0.0613	18.14	263.40	GN4p	−503.8041	0.0694	22.91	−73.50
DGg	−649.8217	0.0640	22.91	281.94	GN5q	−602.8809	0.0607	24.67	−278.57
DHh	−241.6448	0.0596	11.82	251.79	GN6r	−757.0300	0.0673	29.92	−83.80

^aDA: 1,2,4-triazole.

^bDB: 3-nitro-1,2,4-triazole.

^cDC: 3,5-dinitro-1,2,4-triazole.

^dDD = DA.

^eDE: 1H-1,2,3-triazole.

^fDF: 4-nitro-1,2,3-triazole.

^gDG: 4,5-dinitro-1,2,3-triazole.

^hDH: 2H-1,2,3-triazole.

ⁱDI: 1H-tetrazole.

^jDJ: 2-nitro-tetrazole.

^kDK: 5-nitro-2H-tetrazole.

^lDL: 2H-tetrazole.

^mGN1: 1,1-dinitroethane.

ⁿGN2: 1-fluoro-1,1-dinitroethane.

^oGN3: N,N-difluoro-1,1-dinitroethan-1-amine.

^pGN4: dinitromethanamine.

^qGN5: fluorodinitromethanamine.

^rGN6: N,N-difluoro-1,1-dinitromethanediamine.

^sExperimental values taken from ref. 13 and 62.