Accuracy

5-n-butyl docosane    423 5-n-butyl docosane

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    #  Species Formula
   413 1,1'-Diphenyl-1,1'-bicyclohexylC24H30
   414 6,6'-ParacyclophaneC24H32
   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 docosane C26H54
   424 9,9'-Dimethyl-9,9'-bifluoreneC28H22
   425 1,1-Diphenyl-1,1-bicyclooctylC28H38
   426 11-Decyl heneicosaneC31H64
   427 2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) octaneC32H50
   428 DotriacontaneC32H66
   429 4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octaneC34H54
   430 5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decaneC38H62
   431 5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decaneC38H62
   432 Nitrogen, cationN
   433 Nitrogen, atomN


ΔHf: -140.4 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.
  
 INT PM7
5-n-butyl docosane
 H=-140.4 HR=NIST
  C     0.00000000 +1   0.00000000 +1   0.00000000 +1
  C     1.52900969 +1   0.00000000 +1   0.00000000 +1
  C     2.07518911 +1   1.43451501 +1   0.00000000 +1
  C     3.60819214 +1   1.42977809 +1  -0.02849247 +1
  C     4.19382982 +1   2.85706176 +1  -0.07847981 +1
  C     5.59626837 +1   2.85121162 +1   0.56775085 +1
  C     6.05651622 +1   4.26894990 +1   0.93079555 +1
  C     7.47900261 +1   4.24387395 +1   1.50478676 +1
  C     7.94319913 +1   5.66123756 +1   1.86369624 +1
  C     9.37744782 +1   5.63953584 +1   2.40751314 +1
  C     9.84581856 +1   7.05697597 +1   2.76074426 +1
  C    11.28863627 +1   7.03606991 +1   3.28157732 +1
  C    11.76039702 +1   8.45350477 +1   3.63045727 +1
  C    13.21016946 +1   8.43333154 +1   4.13159762 +1
  C    13.68412024 +1   9.85047692 +1   4.47874826 +1
  C    15.13984261 +1   9.83115343 +1   4.96231952 +1
  C    15.61504060 +1  11.24789371 +1   5.30941323 +1
  C    17.07557181 +1  11.22930826 +1   5.77848368 +1
  C    17.55136216 +1  12.64557934 +1   6.12679363 +1
  C    19.01516808 +1  12.62789525 +1   6.58504372 +1
  C    19.49309251 +1  14.04349616 +1   6.93597942 +1
  C    20.95406361 +1  14.02918110 +1   7.38624364 +1
  C     4.28302116 +1   3.37833084 +1  -1.52729916 +1
  C     2.99802939 +1   4.08941829 +1  -1.96805378 +1
  C     3.12143054 +1   4.58382307 +1  -3.41594639 +1
  C     1.83715485 +1   5.28332361 +1  -3.86173345 +1
  H    -0.39721024 +1  -1.02065343 +1   0.00297567 +1
  H    -0.40016539 +1   0.50658801 +1  -0.88527543 +1
  H    -0.40013202 +1   0.51172814 +1   0.88223048 +1
  H     1.90547977 +1  -0.54761853 +1  -0.88426719 +1
  H     1.90722670 +1  -0.54940365 +1   0.88203624 +1
  H     1.71251308 +1   1.97829216 +1   0.89124260 +1
  H     1.67808899 +1   1.98439801 +1  -0.87525490 +1
  H     3.97077592 +1   0.84062923 +1  -0.89007933 +1
  H     3.98125160 +1   0.89967234 +1   0.86915565 +1
  H     3.53755392 +1   3.53581967 +1   0.51492097 +1
  H     6.32128975 +1   2.37336319 +1  -0.11537215 +1
  H     5.58846845 +1   2.22787675 +1   1.48194333 +1
  H     5.35894448 +1   4.71601154 +1   1.66319864 +1
  H     6.02022450 +1   4.92554420 +1   0.04125082 +1
  H     8.17335387 +1   3.79232648 +1   0.77219624 +1
  H     7.51661667 +1   3.59499153 +1   2.39914795 +1
  H     7.26074665 +1   6.10507498 +1   2.61188315 +1
  H     7.88565466 +1   6.31547721 +1   0.97392027 +1
  H    10.05778832 +1   5.19140758 +1   1.65981028 +1
  H     9.43518795 +1   4.98853701 +1   3.29940023 +1
  H     9.17481969 +1   7.49908692 +1   3.52022480 +1
  H     9.77332053 +1   7.71204688 +1   1.87276142 +1
  H    11.95759808 +1   6.59053366 +1   2.52214020 +1
  H    11.36120441 +1   6.38320394 +1   4.17104603 +1
  H    11.09931325 +1   8.89380990 +1   4.39962635 +1
  H    11.67519801 +1   9.10971876 +1   2.74447306 +1
  H    13.86965937 +1   7.99141332 +1   3.36182246 +1
  H    13.29580226 +1   7.77772562 +1   5.01789073 +1
  H    13.03173441 +1  10.28765279 +1   5.25709461 +1
  H    13.58723245 +1  10.50900176 +1   3.59569086 +1
  H    15.79101043 +1   9.39362818 +1   4.18301157 +1
  H    15.23730572 +1   9.17222012 +1   5.84491420 +1
  H    14.96986793 +1  11.68155016 +1   6.09571310 +1
  H    15.50846318 +1  11.90915808 +1   4.42954146 +1
  H    17.72010404 +1  10.79639210 +1   4.99114785 +1
  H    17.18301052 +1  10.56705553 +1   6.65742787 +1
  H    16.91126719 +1  13.07562855 +1   6.91920556 +1
  H    17.43714926 +1  13.30946660 +1   5.24989662 +1
  H    19.65543134 +1  12.19919027 +1   5.79212038 +1
  H    19.13090179 +1  11.96264044 +1   7.46050876 +1
  H    18.85588511 +1  14.47093511 +1   7.73277470 +1
  H    19.37364270 +1  14.71030976 +1   6.06146197 +1
  H    21.30114555 +1  15.03640958 +1   7.64126617 +1
  H    21.61145611 +1  13.64349565 +1   6.59913965 +1
  H    21.09402778 +1  13.39843309 +1   8.27112626 +1
  H     4.51160533 +1   2.54558237 +1  -2.21712598 +1
  H     5.13467612 +1   4.07980234 +1  -1.62465970 +1
  H     2.78389709 +1   4.93994282 +1  -1.29503899 +1
  H     2.13222468 +1   3.40556513 +1  -1.87897247 +1
  H     3.34108534 +1   3.73299089 +1  -4.08773378 +1
  H     3.98059299 +1   5.27405280 +1  -3.50856837 +1
  H     1.91606805 +1   5.63830609 +1  -4.89489322 +1
  H     1.61448924 +1   6.15134233 +1  -3.23142922 +1
  H     0.97535353 +1   4.60865481 +1  -3.81057032 +1