PM7 Accuracy

p-dinitrobenzene   1422 p-Dinitrobenzene

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    #  Species Formula
  1412 p-Diacetylbenzene diethyl ketalC18H30O4
  1413 Aspartic acidC4H7NO4
  1414 Glutamic acidC5H9NO4
  1415 4-NitrocatecholC6H5NO4
  1416 p-Nitrobenzoic acidC7H5NO4
  1417 Dinitrogen tetroxideN2O4
  1418 Dinitrogen tetroxide (Geo)N2O4
  1419 DinitromethaneCH2N2O4
  1420 m-DinitrobenzeneC6H4N2O4
  1421 o-DinitrobenzeneC6H4N2O4
  1422 p-Dinitrobenzene C6H4N2O4
  1423 2,4-DinitrotolueneC7H6N2O4
  1424 DinitrophenylmethaneC7H6N2O4
  1425 N,N'-Bis(m-methoxyphenyl) terephthalamideC22H20N2O4
  1426 N,N'-Bis(o-methoxyphenyl) terephthalamideC22H20N2O4
  1427 N,N'-Bis(p-methoxyphenyl) terephthalamideC22H20N2O4
  1428 MethyldinitramineCH3N3O4
  1429 LiHCO3.2H2OH5LiCO5
  1430 LiHCO3.2H2O (Geo)H5LiCO5
  1431 Tartronic acidC3H4O5
  1432 1,3,5,7,9-pentaoxecaneC5H10O5


DHf: 13.3 kcal/mol,     REF: D. Hwang, M. Tamura, T. Yoshida, N. Tanaka, F. Hosoya, J. Energetic Matls, (1989) in press.
  
 PM7
p-Dinitrobenzene
 H=13.3 HR=HTYT1989
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39704560  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39706182  1  121.9408953  1    0.0000000  0     2     1     0
  C     1.39149947  1  119.0195184  1   -0.2154869  1     3     2     1
  C     1.39146724  1  119.0460957  1    0.2722642  1     1     2     3
  C     1.39706435  1  119.0054823  1   -0.1816306  1     5     1     2
  H     1.09692274  1  120.4205037  1 -179.7641716  1     1     2     3
  N     1.46325278  1  119.0329831  1  179.8208075  1     2     1     3
  H     1.09684598  1  120.5517745  1  179.8310992  1     5     1     2
  H     1.09687334  1  120.4498555  1  179.7739988  1     3     2     1
  H     1.09692609  1  120.4395863  1 -179.8825058  1     4     6     1
  N     1.46328127  1  119.0227185  1 -179.9955983  1     6     5     2
  O     1.21879409  1  117.8916274  1  178.3950448  1    12     6     1
  O     1.21875095  1  117.9005269  1   -1.5904173  1    12     6     1
  O     1.21872157  1  117.9027959  1    0.1850350  1     8     2     1
  O     1.21875808  1  117.8923835  1 -179.8217807  1     8     2     1