Accuracy

11-n-butyl docosane    422 11-n-butyl docosane

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    #  Species Formula
   412 p-QuaterphenylC24H18
   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 docosane C26H54
   423 5-n-butyl docosaneC26H54
   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


ΔHf: -141.8 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
11-n-butyl docosane
 H=-141.8 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52875983 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53458063 +1  111.0241712 +1    0.0000000 +0     2     1     0
  C     1.53395995 +1  110.6431538 +1  179.1850463 +1     3     2     1
  C     1.53399521 +1  110.8339891 +1  179.5189172 +1     4     3     2
  C     1.53410283 +1  110.5646315 +1  179.0786018 +1     5     4     3
  C     1.53387886 +1  110.8287319 +1  179.5333606 +1     6     5     4
  C     1.53407491 +1  110.5704066 +1  179.0927170 +1     7     6     5
  C     1.53400248 +1  110.7725860 +1  179.7328228 +1     8     7     6
  C     1.53422977 +1  110.4737972 +1  179.3561876 +1     9     8     7
  C     1.54405464 +1  111.6980480 +1 -179.1476277 +1    10     9     8
  C     1.54363730 +1  109.0536826 +1 -162.9152827 +1    11    10     9
  C     1.53341943 +1  112.1370522 +1  152.4886083 +1    12    11    10
  C     1.53433165 +1  110.5852011 +1  179.4101760 +1    13    12    11
  C     1.53384288 +1  110.6592425 +1 -179.9211665 +1    14    13    12
  C     1.53404353 +1  110.6469310 +1  179.5605649 +1    15    14    13
  C     1.53385216 +1  110.7473988 +1  179.9341330 +1    16    15    14
  C     1.53415152 +1  110.6567751 +1  179.7405743 +1    17    16    15
  C     1.53393642 +1  110.7301558 +1  179.9623194 +1    18    17    16
  C     1.53397465 +1  110.6723803 +1  179.8654441 +1    19    18    17
  C     1.53458015 +1  110.8012162 +1  179.9973586 +1    20    19    18
  C     1.52882505 +1  110.8728922 +1  179.9360449 +1    21    20    19
  C     1.54220887 +1  109.9908498 +1   74.5094688 +1    11    10     9
  C     1.53332441 +1  112.2133590 +1 -150.6552328 +1    23    11    10
  C     1.53489333 +1  110.6706172 +1 -179.9651208 +1    24    23    11
  C     1.52875073 +1  110.8145128 +1  179.6138243 +1    25    24    23
  H     1.09538007 +1  111.2786646 +1 -179.9024448 +1     1     2     3
  H     1.09567749 +1  111.4189715 +1   60.1419181 +1     1     2     3
  H     1.09567096 +1  111.4341504 +1  -59.9270722 +1     1     2     3
  H     1.10629473 +1  109.9485004 +1   58.1859290 +1     2     1    27
  H     1.10640746 +1  109.9039852 +1  -58.0003208 +1     2     1    27
  H     1.10553596 +1  110.0900250 +1   57.2671506 +1     3     2     1
  H     1.10577755 +1  109.8781509 +1  -58.9868963 +1     3     2     1
  H     1.10575403 +1  110.0599493 +1   57.6268319 +1     4     3     2
  H     1.10606769 +1  109.8930740 +1  -58.6728118 +1     4     3     2
  H     1.10568240 +1  110.1360245 +1   57.2355253 +1     5     4     3
  H     1.10584677 +1  109.9486772 +1  -59.1578488 +1     5     4     3
  H     1.10577775 +1  110.0365896 +1   57.6373080 +1     6     5     4
  H     1.10606084 +1  109.8899347 +1  -58.6397376 +1     6     5     4
  H     1.10576138 +1  110.1290631 +1   57.2545222 +1     7     6     5
  H     1.10582310 +1  109.9712667 +1  -59.1423303 +1     7     6     5
  H     1.10571418 +1  110.0290902 +1   57.8394698 +1     8     7     6
  H     1.10598923 +1  109.9133877 +1  -58.4598857 +1     8     7     6
  H     1.10599638 +1  110.0370567 +1   57.2068754 +1     9     8     7
  H     1.10589126 +1  110.0448278 +1  -58.9882359 +1     9     8     7
  H     1.10666390 +1  109.0691774 +1   59.2034849 +1    10     9     8
  H     1.10489921 +1  110.3520041 +1  -56.5842362 +1    10     9     8
  H     1.11512251 +1  108.2380170 +1  -44.6709136 +1    11    10     9
  H     1.10693298 +1  110.0201541 +1   31.0548650 +1    12    11    10
  H     1.10532801 +1  110.0219782 +1  -84.6804448 +1    12    11    10
  H     1.10720244 +1  110.1695401 +1   57.8298817 +1    13    12    11
  H     1.10557384 +1  110.0933116 +1  -58.7559281 +1    13    12    11
  H     1.10559137 +1  110.0604188 +1   58.1967723 +1    14    13    12
  H     1.10592483 +1  109.9301568 +1  -58.1748046 +1    14    13    12
  H     1.10601485 +1  110.0518914 +1   57.7477526 +1    15    14    13
  H     1.10572334 +1  110.0434823 +1  -58.6523196 +1    15    14    13
  H     1.10579717 +1  110.0169928 +1   58.0821059 +1    16    15    14
  H     1.10591367 +1  109.9802460 +1  -58.2359389 +1    16    15    14
  H     1.10589795 +1  110.0399905 +1   57.9171244 +1    17    16    15
  H     1.10574578 +1  110.0411003 +1  -58.4653768 +1    17    16    15
  H     1.10584595 +1  110.0117609 +1   58.1288392 +1    18    17    16
  H     1.10589159 +1  109.9942114 +1  -58.2126499 +1    18    17    16
  H     1.10585791 +1  110.0272183 +1   58.0362801 +1    19    18    17
  H     1.10576427 +1  110.0267742 +1  -58.3291376 +1    19    18    17
  H     1.10572977 +1  110.0561969 +1   58.1613197 +1    20    19    18
  H     1.10576392 +1  110.0514679 +1  -58.1677510 +1    20    19    18
  H     1.10628500 +1  109.9869348 +1   58.0688614 +1    21    20    19
  H     1.10622332 +1  109.9912220 +1  -58.2086157 +1    21    20    19
  H     1.09541155 +1  111.2851635 +1  179.9898866 +1    22    21    20
  H     1.09565944 +1  111.4126645 +1   60.0292256 +1    22    21    20
  H     1.09569119 +1  111.4181888 +1  -60.0397270 +1    22    21    20
  H     1.10527896 +1  110.0959976 +1   86.3327224 +1    23    11    10
  H     1.10741728 +1  109.9225061 +1  -29.1931328 +1    23    11    10
  H     1.10548950 +1  110.1543087 +1   58.2156204 +1    24    23    11
  H     1.10690274 +1  110.2354494 +1  -58.3539173 +1    24    23    11
  H     1.10630542 +1  109.9227478 +1   57.8285471 +1    25    24    23
  H     1.10600406 +1  110.0287089 +1  -58.4756241 +1    25    24    23
  H     1.09530460 +1  111.2773771 +1 -179.9208437 +1    26    25    24
  H     1.09557086 +1  111.4323200 +1   60.1327657 +1    26    25    24
  H     1.09573011 +1  111.4290487 +1  -59.9762203 +1    26    25    24