PM7 Accuracy

p-nitrophenol   1348 p-Nitrophenol

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    #  Species Formula
  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-NitrophenolC6H5NO3
  1347 o-NitrophenolC6H5NO3
  1348 p-Nitrophenol C6H5NO3
  1349 TyrosineC9H11NO3
  1350 Dinitrogen trioxideN2O3
  1351 Dinitrogen trioxide (Geo)N2O3
  1352 Barbituric acidC4H4N2O3
  1353 AsparagineC4H8N2O3
  1354 GLY-GLYC4H8N2O3
  1355 GlutamineC5H10N2O3
  1356 ALA-ALAC6H12N2O3
  1357 8-Hydroxy-5-nitroquinolineC9H6N2O3
  1358 Pro-pro (Geo)C10H16N2O3


DHf: -27.4 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
p-Nitrophenol
 H=-27.41 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.40004151  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.38866150  1  118.4808577  1    0.0000000  0     2     1     0
  C     1.40000137  1  119.4917465  1   -0.0128125  1     3     2     1
  C     1.40432825  1  121.4833572  1    0.0104337  1     4     3     2
  C     1.38363922  1  119.5490404  1    0.0161577  1     5     4     3
  O     1.34930508  1  122.4869202  1 -179.9667129  1     1     2     3
  N     1.44788002  1  119.3122313  1  179.9829016  1     4     3     5
  O     1.22111585  1  118.2998352  1 -179.8575753  1     8     4     3
  O     1.22144673  1  118.2305022  1  179.9777119  1     8     4     9
  H     1.08563999  1  120.9589600  1  179.9840263  1     2     1     3
  H     1.09691234  1  120.5194221  1 -179.9971518  1     3     2     4
  H     0.99109993  1  112.8974102  1   -0.0047618  1     7     1     2
  H     1.08891424  1  121.8277101  1 -179.9947285  1     6     5     4
  H     1.09712738  1  119.7740387  1  179.9968850  1     5     4     6