Accuracy

1,1,1-trinitroethane   1455 1,1,1-Trinitroethane

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    #  Species Formula
  1445 Triethyl methanetricarboxylateC10H16O6
  1446 Triethyl 1,1,1-ethanetricarboxylateC11H18O6
  1447 Li(I)O6(+) (COLGEP) (Geo)H30LiC12O6
  1448 Li(I)O6(+) (COLGEP)H30LiC12O6
  1449 Li(I)O6(+) (LOLNOP01) (Geo)H30LiC12O6
  1450 Li(I)O6(+) (LOLNOP01)H30LiC12O6
  1451 Li(I)O4 (FECWIT) (Geo)H10LiC6NO6
  1452 Li(I)O4 (FECWIT)H10LiC6NO6
  1453 Trinitromethane (Geo)HCN3O6
  1454 TrinitromethaneHCN3O6
  1455 1,1,1-Trinitroethane C2H3N3O6
  1456 2,4,6-TrinitrotolueneC7H5N3O6
  1457 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1458 ASP-ASPC8H11N2O7
  1459 2,4,6-TrinitroanisoleC7H5N3O7
  1460 2,4,6-TrinitrophenetoleC8H7N3O7
  1461 Be(II)O4(2-) (MALBEK) (Geo)H4BeC6O8
  1462 Be(II)O4(2-) (MALBEK)H4BeC6O8
  1463 TetraethylpyromellitateC18H22O8
  1464 Tetrapropyl 1,2,4,5-benzene tetracarboxylateC22H30O8
  1465 Beryllium (EDTA) (Geo)H12BeC10N2O8


ΔHf: -12.4 kcal/mol,     REF: B. I. Istomin, V. Palm, Reakts. Sposobnosi Org. Soedin., 10, 583 (1973).
  
 PM7
1,1,1-Trinitroethane
 H=-12.4 HR=IP1973
  N     0.02237433 +1   0.03429056 +1   0.00476856 +1
  C     1.55946330 +1  -0.00787450 +1  -0.02987701 +1
  N     2.08551364 +1   1.43658449 +1   0.01958652 +1
  O     1.29030849 +1   2.29670801 +1   0.30937358 +1
  N     2.04859467 +1  -0.75219084 +1   1.22486878 +1
  C     2.04412864 +1  -0.70735709 +1  -1.27721824 +1
  O     3.25516201 +1   1.57331196 +1  -0.25203112 +1
  O    -0.51412570 +1   0.33871637 +1  -1.03444730 +1
  O    -0.50462012 +1  -0.24768995 +1   1.05311423 +1
  O     1.92603673 +1  -1.95433953 +1   1.19439681 +1
  O     2.51294833 +1  -0.07924842 +1   2.11210058 +1
  H     1.58278854 +1  -0.29921494 +1  -2.19557284 +1
  H     1.81497587 +1  -1.78962334 +1  -1.26690338 +1
  H     3.13871848 +1  -0.61999453 +1  -1.40858557 +1