PM7 Accuracy

2,4,6-trinitrotoluene   1459 2,4,6-Trinitrotoluene

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    #  Species Formula
  1449 Triethyl 1,1,1-ethanetricarboxylateC11H18O6
  1450 Li(I)O6(+) (COLGEP) (Geo)H30LiC12O6
  1451 Li(I)O6(+) (COLGEP)H30LiC12O6
  1452 Li(I)O6(+) (LOLNOP01) (Geo)H30LiC12O6
  1453 Li(I)O6(+) (LOLNOP01)H30LiC12O6
  1454 Li(I)O4 (FECWIT) (Geo)H10LiC6NO6
  1455 Li(I)O4 (FECWIT)H10LiC6NO6
  1456 Trinitromethane (Geo)HCN3O6
  1457 TrinitromethaneHCN3O6
  1458 1,1,1-TrinitroethaneC2H3N3O6
  1459 2,4,6-Trinitrotoluene C7H5N3O6
  1460 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1461 ASP-ASPC8H11N2O7
  1462 2,4,6-TrinitroanisoleC7H5N3O7
  1463 2,4,6-TrinitrophenetoleC8H7N3O7
  1464 Be(II)O4(2-) (MALBEK) (Geo)H4BeC6O8
  1465 Be(II)O4(2-) (MALBEK)H4BeC6O8
  1466 TetraethylpyromellitateC18H22O8
  1467 Tetrapropyl 1,2,4,5-benzene tetracarboxylateC22H30O8
  1468 Beryllium (EDTA) (Geo)H12BeC10N2O8
  1469 Beryllium (EDTA)H12BeC10N2O8


DHf: 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