PM7 Accuracy

6,6'-Paracyclophane    416 6,6'-Paracyclophane

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    #  Species Formula
   406 1,8-ParacyclophaneC21H26
   407 HexadecylcyclopentaneC21H42
   408 PentadecylcyclohexaneC21H42
   409 Tri-n-heptylboraneH45BC21
   410 1,1'-Diphenyl-1,1'-bicyclopentylC22H26
   411 DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexaneC22H38
   412 Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexaneC22H38
   413 n-HexadecylcyclohexaneC22H44
   414 p-QuaterphenylC24H18
   415 1,1'-Diphenyl-1,1'-bicyclohexylC24H30
   416 6,6'-Paracyclophane C24H32
   417 Tri-n-octylboraneH51BC24
   418 TetraphenylmethaneC25H20
   419 9,9'-Bi-9H-fluoreneC26H18
   420 1,1,1,2-TetraphenylethaneC26H22
   421 1,1,2,2-TetraphenylethaneC26H22
   422 Pentacyclo hexacosa nonaneC26H26
   423 2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butaneC26H38
   424 11-n-butyl docosaneC26H54
   425 5-n-butyl docosaneC26H54
   426 9,9'-Dimethyl-9,9'-bifluoreneC28H22


DHf: -18.5 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
6,6'-Paracyclophane
 H=-18.5 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39702370  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39597664  1  119.5371215  1    0.0000000  0     2     1     0
  C     1.49823266  1  119.6401501  1 -179.4247219  1     2     1     3
  C     1.39074338  1  120.2636542  1   -0.2762207  1     1     2     3
  C     1.39685973  1  120.2117518  1   -0.0386519  1     5     1     2
  C     1.39248523  1  120.2053395  1    0.2551662  1     3     2     1
  C     1.49804086  1  119.9528043  1 -179.6048931  1     6     5     1
  C     5.04439463  1   96.5887181  1 -101.4946588  1     3     2     7
  C     1.39629684  1  134.7452920  1   46.0393123  1     9     3     2
  C     1.39708992  1   48.9200609  1   92.9065291  1     9     3    10
  C     1.49845822  1   87.8377856  1  134.0913975  1     9     3    11
  C     1.39167154  1  120.3343241  1   59.9134489  1    10     9     3
  C     1.39672262  1  120.3748574  1    0.8037312  1    13    10     9
  C     1.39149833  1  120.2842964  1 -126.6152656  1    11     9     3
  C     1.49895183  1  119.8454317  1  177.8900592  1    14    13    10
  C     1.53856026  1  110.3509030  1   79.3014189  1     4     2     1
  C     1.53309399  1  111.0679538  1   76.7651375  1    17     4     2
  C     1.53280251  1  110.7654306  1 -168.2022109  1    18    17     4
  C     1.53408468  1  111.9486919  1 -167.4655867  1    19    18    17
  C     1.53733886  1  111.4456757  1 -108.1696867  1     8     6     5
  C     1.53401137  1  111.4954813  1   55.3222553  1    21     8     6
  C     1.53380474  1  110.7214860  1  168.7603684  1    22    21     8
  C     1.53793246  1  111.8153730  1  163.8124011  1    23    22    21
  H     1.08765165  1  119.8646274  1  179.8074170  1     1     2     5
  H     1.08741362  1  120.0044134  1  -78.5096597  1     3     2     9
  H     1.10741394  1  111.3279250  1  122.4547207  1     4     2    17
  H     1.10879098  1  110.2411087  1  116.1959885  1     4     2    27
  H     1.08755227  1  119.7636217  1  179.8611305  1     5     1     6
  H     1.08751138  1  119.8977289  1 -179.8576698  1     7     3     2
  H     1.10855985  1  110.9415072  1  122.2765555  1     8     6    21
  H     1.10932683  1  110.0662277  1  115.8873526  1     8     6    31
  H     1.08731631  1  119.9447657  1  179.8874396  1    10     9    13
  H     1.08770376  1  120.1548904  1 -179.9760323  1    11     9    15
  H     1.11101313  1  109.0575172  1 -147.2614066  1    12     9     3
  H     1.10941323  1  110.7284474  1  115.2220892  1    12     9    35
  H     1.08744096  1  119.5644262  1  179.6626310  1    13    10    14
  H     1.08879393  1  119.6642666  1 -179.2742175  1    15    11     9
  H     1.10912587  1  109.9012487  1 -123.8719076  1    16    14    13
  H     1.10923530  1  110.4641235  1  115.0465851  1    16    14    39
  H     1.10495014  1  109.8929132  1  121.9679145  1    17     4    18
  H     1.10745654  1  109.6837592  1  116.1986356  1    17     4    41
  H     1.10925283  1  109.7431175  1  120.8372683  1    18    17    19
  H     1.10422828  1  110.1376752  1  116.5913095  1    18    17    43
  H     1.10872851  1  109.4917396  1 -121.8857171  1    19    18    20
  H     1.10575852  1  110.1966921  1 -116.2085375  1    19    18    45
  H     1.10669715  1  109.7435562  1   63.1946377  1    20    19    18
  H     1.10680056  1  109.2228276  1  115.5053805  1    20    19    47
  H     1.10589206  1  109.3179524  1  122.0685049  1    21     8    22
  H     1.10651105  1  109.8447460  1  116.0915078  1    21     8    49
  H     1.10975155  1  109.4759724  1  121.9696688  1    22    21    23
  H     1.10463525  1  110.5364131  1  115.7168373  1    22    21    51
  H     1.10558883  1  109.5772101  1  122.1143331  1    23    22    24
  H     1.10618378  1  109.8869000  1  115.0356803  1    23    22    53
  H     1.10717268  1  110.6549590  1    7.9396668  1    24    23    22
  H     1.10584404  1  109.4879910  1  115.4885434  1    24    23    55