Accuracy

6,6'-Paracyclophane    414 6,6'-Paracyclophane

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    #  Species Formula
   404 1,8-ParacyclophaneC21H26
   405 HexadecylcyclopentaneC21H42
   406 PentadecylcyclohexaneC21H42
   407 Tri-n-heptylboraneH45BC21
   408 1,1'-Diphenyl-1,1'-bicyclopentylC22H26
   409 DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexaneC22H38
   410 Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexaneC22H38
   411 n-HexadecylcyclohexaneC22H44
   412 p-QuaterphenylC24H18
   413 1,1'-Diphenyl-1,1'-bicyclohexylC24H30
   414 6,6'-Paracyclophane C24H32
   415 Tri-n-octylboraneH51BC24
   416 TetraphenylmethaneC25H20
   417 9,9'-Bi-9H-fluoreneC26H18
   418 1,1,1,2-TetraphenylethaneC26H22
   419 1,1,2,2-TetraphenylethaneC26H22
   420 Pentacyclo hexacosa nonaneC26H26
   421 2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butaneC26H38
   422 11-n-butyl docosaneC26H54
   423 5-n-butyl docosaneC26H54
   424 9,9'-Dimethyl-9,9'-bifluoreneC28H22


ΔHf: -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