PM7 Accuracy

m-nitrophenol   1346 m-Nitrophenol

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    #  Species Formula
  1336 Nitrate radicalNO3
  1337 Nitrate anionNO3
  1338 Nitric acid (Geo)HNO3
  1339 Nitric acidHNO3
  1340 Methyl nitrateCH3NO3
  1341 Oxamic acidC2H3NO3
  1342 Ethyl nitrateC2H5NO3
  1343 SerineC3H7NO3
  1344 2-NitrofuranC4H3NO3
  1345 ThreonineC4H9NO3
  1346 m-Nitrophenol C6H5NO3
  1347 o-NitrophenolC6H5NO3
  1348 p-NitrophenolC6H5NO3
  1349 TyrosineC9H11NO3
  1350 Dinitrogen trioxideN2O3
  1351 Dinitrogen trioxide (Geo)N2O3
  1352 Barbituric acidC4H4N2O3
  1353 AsparagineC4H8N2O3
  1354 GLY-GLYC4H8N2O3
  1355 GlutamineC5H10N2O3
  1356 ALA-ALAC6H12N2O3


DHf: -25.2 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
m-Nitrophenol
 H=-25.22 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39736379  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39311665  1  118.7715594  1    0.0000000  0     2     1     0
  C     1.39287160  1  120.6310674  1    0.0704125  1     3     2     1
  C     1.39790752  1  119.0720091  1   -0.0677756  1     4     3     2
  C     1.39110366  1  122.0724785  1   -0.0504284  1     5     4     3
  O     1.35513082  1  122.9336043  1 -179.9612531  1     1     2     3
  N     1.46153069  1  119.0063008  1 -179.8327383  1     5     4     6
  O     1.22011076  1  118.0117311  1   -8.5409533  1     8     5     4
  O     1.21916027  1  118.1963427  1 -179.8719123  1     8     5     9
  H     1.08630800  1  120.7580683  1 -179.9973943  1     2     1     3
  H     1.09139830  1  119.7061954  1  179.9498936  1     3     2     4
  H     1.09322347  1  120.6415137  1  179.8388486  1     4     3     5
  H     0.98943367  1  112.4625840  1   -0.1626959  1     7     1     2
  H     1.09392155  1  122.2230063  1 -179.6921389  1     6     5     4