PM7 Accuracy

5-n-butyl docosane    425 5-n-butyl docosane

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    #  Species Formula
   415 1,1'-Diphenyl-1,1'-bicyclohexylC24H30
   416 6,6'-ParacyclophaneC24H32
   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 docosane C26H54
   426 9,9'-Dimethyl-9,9'-bifluoreneC28H22
   427 1,1-Diphenyl-1,1-bicyclooctylC28H38
   428 11-Decyl heneicosaneC31H64
   429 2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) octaneC32H50
   430 DotriacontaneC32H66
   431 4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octaneC34H54
   432 5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decaneC38H62
   433 5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decaneC38H62
   434 Nitrogen, cationN
   435 Nitrogen, atomN


DHf: -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  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52900969  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53497403  1  110.8439066  1    0.0000000  0     2     1     0
  C     1.53327511  1  110.6631336  1 -178.8620115  1     3     2     1
  C     1.54357018  1  112.1530785  1  178.0280361  1     4     3     2
  C     1.54417686  1  109.1185458  1  152.5799686  1     5     4     3
  C     1.53414841  1  111.5922017  1 -162.9954587  1     6     5     4
  C     1.53413241  1  110.5854310  1 -177.1342000  1     7     6     5
  C     1.53401891  1  110.6718653  1  179.7908775  1     8     7     6
  C     1.53403947  1  110.6578916  1 -178.7003313  1     9     8     7
  C     1.53404038  1  110.7329943  1  179.7302976  1    10     9     8
  C     1.53408835  1  110.6548168  1 -179.0237163  1    11    10     9
  C     1.53407856  1  110.7225935  1  179.7920504  1    12    11    10
  C     1.53407586  1  110.6563901  1 -179.1687003  1    13    12    11
  C     1.53409384  1  110.7163999  1  179.9081908  1    14    13    12
  C     1.53406069  1  110.6626152  1 -179.2608977  1    15    14    13
  C     1.53409263  1  110.7093681  1  179.9842393  1    16    15    14
  C     1.53411992  1  110.6642310  1 -179.3912907  1    17    16    15
  C     1.53411865  1  110.7014497  1 -179.9589665  1    18    17    16
  C     1.53396012  1  110.6793917  1 -179.5478764  1    19    18    17
  C     1.53476173  1  110.7832360  1 -179.9226834  1    20    19    18
  C     1.52884902  1  110.8719395  1 -179.7129657  1    21    20    19
  C     1.54232100  1  111.4000040  1  -85.7865121  1     5     4     3
  C     1.53333422  1  112.2282202  1   88.8123910  1    23     5     4
  C     1.53494526  1  110.6799150  1 -179.5807016  1    24    23     5
  C     1.52885289  1  110.7863060  1  179.5404101  1    25    24    23
  H     1.09522521  1  111.2645365  1 -179.8329572  1     1     2     3
  H     1.09566251  1  111.4215455  1   60.2201813  1     1     2     3
  H     1.09558292  1  111.4213036  1  -59.8845922  1     1     2     3
  H     1.10613934  1  109.8979546  1 -121.7695520  1     2     1     3
  H     1.10583923  1  109.9998740  1  121.9179958  1     2     1     3
  H     1.10523339  1  110.0622456  1   59.1458920  1     3     2     1
  H     1.10730798  1  109.6631396  1  -57.0748761  1     3     2     1
  H     1.10494131  1  110.1345930  1   55.0697277  1     4     3     2
  H     1.10722970  1  108.8616747  1  -60.0813530  1     4     3     2
  H     1.11513894  1  108.8022243  1   34.5971842  1     5     4     3
  H     1.10483128  1  109.8083127  1   74.2084135  1     6     5     4
  H     1.10650580  1  109.9677927  1  -41.7846441  1     6     5     4
  H     1.10584118  1  109.9428668  1   61.0728803  1     7     6     5
  H     1.10622014  1  110.3880244  1  -55.2520594  1     7     6     5
  H     1.10576112  1  109.9399938  1   58.0509204  1     8     7     6
  H     1.10559720  1  110.1086299  1  -58.3241382  1     8     7     6
  H     1.10567476  1  110.0254920  1   59.4677217  1     9     8     7
  H     1.10591237  1  110.0359652  1  -56.9102153  1     9     8     7
  H     1.10577652  1  109.9539533  1   57.9399735  1    10     9     8
  H     1.10571062  1  110.0657576  1  -58.4022536  1    10     9     8
  H     1.10567277  1  110.0196072  1   59.1399225  1    11    10     9
  H     1.10584239  1  110.0251382  1  -57.2338905  1    11    10     9
  H     1.10578352  1  109.9558619  1   57.9979445  1    12    11    10
  H     1.10573718  1  110.0520530  1  -58.3499275  1    12    11    10
  H     1.10567691  1  110.0160040  1   58.9947251  1    13    12    11
  H     1.10582263  1  110.0228432  1  -57.3799349  1    13    12    11
  H     1.10579042  1  109.9665170  1   58.1095021  1    14    13    12
  H     1.10574300  1  110.0490509  1  -58.2410662  1    14    13    12
  H     1.10569121  1  110.0143870  1   58.9035109  1    15    14    13
  H     1.10581761  1  110.0193703  1  -57.4686746  1    15    14    13
  H     1.10578875  1  109.9762174  1   58.1839001  1    16    15    14
  H     1.10574207  1  110.0449077  1  -58.1699826  1    16    15    14
  H     1.10570031  1  110.0202389  1   58.7797590  1    17    16    15
  H     1.10580452  1  110.0212549  1  -57.6027039  1    17    16    15
  H     1.10577390  1  109.9960438  1   58.2425780  1    18    17    16
  H     1.10574167  1  110.0478138  1  -58.1266131  1    18    17    16
  H     1.10570365  1  110.0128720  1   58.6184515  1    19    18    17
  H     1.10577540  1  110.0097480  1  -57.7493459  1    19    18    17
  H     1.10564570  1  110.0493839  1   58.2671936  1    20    19    18
  H     1.10562077  1  110.0826870  1  -58.0873452  1    20    19    18
  H     1.10617361  1  109.9826854  1   58.4126971  1    21    20    19
  H     1.10620496  1  109.9743632  1  -57.8663335  1    21    20    19
  H     1.09545040  1  111.2677052  1 -179.8327527  1    22    21    20
  H     1.09565088  1  111.4127943  1   60.2096740  1    22    21    20
  H     1.09565062  1  111.4273493  1  -59.8634535  1    22    21    20
  H     1.10525191  1  110.0969769  1  -34.1755042  1    23     5     4
  H     1.10763600  1  109.9425513  1 -149.7059844  1    23     5     4
  H     1.10552862  1  110.1276526  1   58.5699464  1    24    23     5
  H     1.10689133  1  110.2344487  1  -57.9832957  1    24    23     5
  H     1.10610213  1  109.9440660  1   57.7704720  1    25    24    23
  H     1.10596385  1  110.0276535  1  -58.5613807  1    25    24    23
  H     1.09528944  1  111.2726785  1 -179.9221644  1    26    25    24
  H     1.09559111  1  111.4365372  1   60.1209331  1    26    25    24
  H     1.09567202  1  111.4308085  1  -59.9887366  1    26    25    24