PM7 Accuracy

pyrene    365 Pyrene

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    #  Species Formula
   355 OctamethylhexaneC14H30
   356 TetradecaneC14H30
   357 4-MethylphenanthreneC15H12
   358 1-MethyldiadamantaneC15H22
   359 3-MethyladamantaneC15H22
   360 4-MethyldiadamantaneC15H22
   361 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-IndeneC15H22
   362 n-NonylcyclohexaneC15H30
   363 PentadecaneC15H32
   364 FluorantheneC16H10
   365 Pyrene C16H10
   366 2,7-DimethylphenanthreneC16H14
   367 4,5,9,10-TetrahydropyreneC16H14
   368 9,10-DimethylphenanthreneC16H14
   369 (2.2)MetaparacyclophaneC16H16
   370 [2.2]MetacyclophaneC16H16
   371 [2.2]ParacyclophaneC16H16
   372 1,2,3,6,7,8-HexahydropyreneC16H18
   373 Tricyclo[8.2.2.2]-hexadecaneC16H28
   374 1-HexadeceneC16H32
   375 DecylcyclohexaneC16H32


DHf: 53.9 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
Pyrene
 H=53.94 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.41401159  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.41404789  1  119.9962480  1    0.0000000  0     1     2     0
  C     1.39847694  1  119.3971217  1   -0.0020761  1     3     1     2
  C     1.39231733  1  120.2706311  1   -0.0039157  1     4     3     1
  C     1.39216465  1  120.6678028  1   -0.0002039  1     5     4     3
  C     1.44283380  1  118.8401314  1 -179.9977691  1     2     1     3
  C     1.35439250  1  121.1672782  1    0.0025619  1     7     2     1
  C     1.44284527  1  121.1434052  1    0.0010848  1     8     7     2
  C     1.43322184  1  119.9961730  1  179.9957081  1     1     2     3
  C     1.44288505  1  118.8388170  1 -179.9998891  1     3     1     4
  C     1.35435605  1  121.1588724  1   -0.0043928  1    11     3     1
  C     1.44287941  1  121.1530642  1   -0.0004088  1    12    11     3
  C     1.39840573  1  121.7601165  1 -179.9935888  1    13    12    11
  C     1.39233096  1  120.2721874  1  179.9974928  1    14    13    12
  C     1.39214608  1  120.6690027  1    0.0027791  1    15    14    13
  H     1.08836398  1  119.7946753  1 -179.9995363  1     4     3     5
  H     1.08918613  1  119.6533130  1  179.9989535  1     5     4     6
  H     1.08843118  1  119.9393689  1  179.9991605  1     6     5     4
  H     1.08954030  1  117.5029236  1  179.9999159  1     7     2     8
  H     1.08950196  1  121.3392012  1  179.9976231  1     8     7     9
  H     1.08951049  1  117.5169808  1  179.9997110  1    11     3    12
  H     1.08951141  1  121.3250527  1  179.9995947  1    12    11    13
  H     1.08838730  1  119.8006185  1 -179.9994742  1    14    13    15
  H     1.08914442  1  119.6518820  1 -179.9994848  1    15    14    16
  H     1.08843351  1  119.9355165  1 -179.9997935  1    16    15    14