Accuracy

2,4,6-trinitrotoluene   1456 2,4,6-Trinitrotoluene

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    #  Species Formula
  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-TrinitroethaneC2H3N3O6
  1456 2,4,6-Trinitrotoluene C7H5N3O6
  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
  1466 Beryllium (EDTA)H12BeC10N2O8


ΔHf: 12.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
2,4,6-Trinitrotoluene
 H=12.9 HR=C&P1970
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.41039743 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.41051758 +1  116.4993147 +1    0.0000000 +0     2     1     0
  C     1.39583513 +1  122.3104805 +1    2.7649402 +1     3     2     1
  C     1.39492243 +1  118.9573743 +1   -1.6243052 +1     4     3     2
  C     1.39480901 +1  120.9100912 +1    0.0043646 +1     5     4     3
  C     1.47491080 +1  121.7406135 +1 -176.4146049 +1     2     3     4
  N     1.46231965 +1  116.3047502 +1  178.0684406 +1     3     4     5
  H     1.10649896 +1  120.3670237 +1 -179.8894133 +1     4     5     6
  N     1.45973869 +1  119.5374948 +1 -179.8323655 +1     5     6     1
  H     1.10655826 +1  120.6653889 +1 -178.9725982 +1     6     1     2
  N     1.46217135 +1  121.4306469 +1  177.0123554 +1     1     2     3
  O     1.21802554 +1  117.1032294 +1  153.0764099 +1    12     1     2
  O     1.21672068 +1  118.5180333 +1  -27.9776324 +1    12     1     2
  O     1.21802293 +1  117.1459831 +1   27.9773663 +1     8     3     4
  O     1.21681536 +1  118.4343670 +1 -150.9397740 +1     8     3     4
  O     1.21722157 +1  117.5949950 +1   -0.1051136 +1    10     5     6
  O     1.21723919 +1  117.6010632 +1  179.9809303 +1    10     5     6
  H     1.10435749 +1  114.3185533 +1   28.3696218 +1     7     2     3
  H     1.10441332 +1  114.3066706 +1  150.4100712 +1     7     2     3
  H     1.11178549 +1  110.8243635 +1  -90.6283888 +1     7     2     3