Accuracy

tricyclohexylborane    388 Tricyclohexylborane

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    #  Species Formula
   378 p-TerphenylC18H14
   379 2,5-Diphenyl-1,5-hexadieneC18H18
   380 3,4,5,6-TetramethylphenanthreneC18H18
   381 [3.3]ParacyclophaneC18H20
   382 1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzeneC18H22
   383 DodecylcyclohexaneC18H36
   384 n-TridecylcyclopentaneC18H36
   385 1,1,2,2-Tetra-t-butylethaneC18H38
   386 OctadecaneC18H38
   387 TriphenylboraneH15BC18
   388 Tricyclohexylborane H33BC18
   389 Tri-n-hexylboraneH39BC18
   390 2,6-Diphenyl-1,6-heptadieneC19H20
   391 n-TetradecylcyclopentaneC19H38
   392 n-TridecylcyclohexaneC19H38
   393 NonadecaneC19H40
   394 9,10-Dihydro-9,10[1',2']benzanthraceneC20H14
   395 3,9-Dimethylbenz[a]anthraceneC20H16
   396 5,6-Dimethyl chryseneC20H16
   397 9,10-Dimethyl-1,2-benzanthraceneC20H16
   398 1,3,5-Tri-tert-butyl pentaleneC20H30


ΔHf: -60.3 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Tricyclohexylborane
 H=-60.3 HR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53395659 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53890108 +1  109.6224048 +1    0.0000000 +0     2     1     0
  C     1.53432894 +1  110.4010483 +1   57.7874196 +1     3     2     1
  C     1.53471560 +1  110.4784683 +1  -57.9660918 +1     4     3     2
  C     1.53192412 +1  111.1172157 +1  -58.2432820 +1     1     2     3
  C     4.65404120 +1  130.8715651 +1  118.7602263 +1     1     2     3
  C     1.53466387 +1   91.9786783 +1  -23.1090125 +1     7     1     2
  C     1.53490539 +1  110.6234206 +1   57.6320985 +1     8     7     1
  C     1.53792629 +1  110.4470287 +1  -57.4175045 +1     9     8     7
  C     1.53347213 +1  109.6786911 +1   57.8352093 +1    10     9     8
  C     1.53877979 +1  110.5186210 +1   57.2513205 +1     7     8     9
  C     4.99466485 +1  114.0197077 +1 -139.4584419 +1     1     2     3
  C     1.53844943 +1   20.3446063 +1 -160.5622009 +1    13     1     2
  C     1.53837665 +1  109.7311801 +1   40.4827985 +1    14    13     1
  C     1.52887315 +1  110.7126886 +1  -58.1776151 +1    15    14    13
  C     1.53811248 +1  110.1607206 +1   58.1455229 +1    16    15    14
  C     1.53394942 +1  110.5424873 +1   57.7968414 +1    13    14    15
  B     1.60348363 +1  109.6039290 +1  178.0895986 +1     1     2     3
  H     1.11795323 +1  108.1792415 +1   60.3599532 +1     1     2     3
  H     1.10574768 +1  110.9154052 +1 -179.3755663 +1     2     1     6
  H     1.10585603 +1  111.2487208 +1   62.4944305 +1     2     1     6
  H     1.10526146 +1  109.9231414 +1  -63.7825327 +1     3     2     1
  H     1.10415411 +1  110.0027239 +1  179.6059590 +1     3     2     1
  H     1.10426335 +1  110.1810028 +1 -179.9565862 +1     4     3     2
  H     1.10570075 +1  109.9303655 +1   63.4424428 +1     4     3     2
  H     1.10523988 +1  109.9860291 +1  -63.8261296 +1     5     4     3
  H     1.10415118 +1  110.1541037 +1  179.4451977 +1     5     4     3
  H     1.10740779 +1  111.0919407 +1  -62.9639321 +1     6     1     2
  H     1.10546169 +1  110.7628944 +1  179.2507083 +1     6     1     2
  H     1.10523421 +1  109.9592321 +1  -64.3168692 +1     7     8     9
  H     1.10417656 +1  110.1692702 +1  178.9849966 +1     7     8     9
  H     1.10583250 +1  109.8731676 +1  -64.2458890 +1     8     7    12
  H     1.10424589 +1  110.1558314 +1  179.2074694 +1     8     7    12
  H     1.10413544 +1  110.1345894 +1 -179.1877296 +1     9     8     7
  H     1.10529380 +1  109.9656754 +1   64.1279634 +1     9     8     7
  H     1.10699633 +1  109.2792595 +1  -64.0138931 +1    10     9     8
  H     1.10566760 +1  109.5913037 +1  179.8248677 +1    10     9     8
  H     1.11440066 +1  108.8084241 +1   60.6735199 +1    11    10     9
  H     1.10545837 +1  109.5507639 +1 -179.5461404 +1    12     7     8
  H     1.10695546 +1  109.1916246 +1   64.4623496 +1    12     7     8
  H     1.10541451 +1  109.8058128 +1  -63.7680597 +1    13    14    15
  H     1.10429631 +1  109.9357607 +1  179.6920010 +1    13    14    15
  H     1.10676235 +1  109.1788726 +1  -63.9043618 +1    14    13    18
  H     1.10650746 +1  109.3452494 +1  179.9188030 +1    14    13    18
  H     1.11727228 +1  108.8800149 +1   60.5948334 +1    15    14    13
  H     1.10752464 +1  110.9907876 +1  -62.9576955 +1    16    15    14
  H     1.10566906 +1  110.6298908 +1  179.3345995 +1    16    15    14
  H     1.10439040 +1  109.9500457 +1 -179.4096073 +1    17    16    15
  H     1.10504813 +1  110.0040088 +1   64.0094459 +1    17    16    15
  H     1.10440016 +1  110.1721421 +1 -179.6833039 +1    18    13    14
  H     1.10576161 +1  109.9923767 +1   63.7049015 +1    18    13    14