Accuracy

pyrene    363 Pyrene

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


ΔHf: 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