PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

n-butyl lithium r    140 n-Butyl lithium (Geo)

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    #  Species Formula
   130 IsobuteneC4H8
   131 trans-2-Butene (Geo)C4H8
   132 trans-2-ButeneC4H8
   133 Isobutyl, cationC4H9
   134 IsobutylC4H9
   135 n-Butane (Geo)C4H10
   136 Isobutane (Geo)C4H10
   137 IsobutaneC4H10
   138 n-Butane, transC4H10
   139 t-butyl lithium (Geo)H9LiC4
   140 n-Butyl lithium (Geo) H9LiC4
   141 n-Butyl lithiumH9LiC4
   142 t-Butyl lithiumH9LiC4
   143 DiethylberylliumH10BeC4
   144 C4B2H6C4H6B2
   145 Cyclopentadienyl, anionC5H5
   146 Cyclopentadiene (Geo)C5H6
   147 CyclopentadieneC5H6
   148 1,2-Dimethyl cyclopropeneC5H8
   149 1,4-PentadieneC5H8
   150 1,cis-3-PentadieneC5H8


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
n-Butyl lithium
 <Li-C> GR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.06980500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.49563107 +1  106.0319782 +1    0.0000000 +0     2     1     0
  C     1.54966300 +1  110.6281622 +1  179.9272608 +1     3     2     1
  C     1.52975197 +1  111.6322612 +1  179.9845587 +1     4     3     2
  H     1.07367727 +1  105.9329057 +1  121.8701650 +1     2     1     3
  H     1.07359178 +1  105.9255491 +1  116.2258061 +1     2     1     6
  H     1.10722102 +1  111.6729293 +1  120.3919955 +1     3     2     4
  H     1.10724578 +1  111.6603380 +1  119.2329464 +1     3     2     8
  H     1.10374916 +1  109.1243907 +1  122.4056767 +1     4     3     5
  H     1.10371499 +1  109.1076376 +1  115.2189081 +1     4     3    10
  H     1.09457361 +1  111.1173566 +1  -60.0733108 +1     5     4     3
  H     1.09460090 +1  111.1245778 +1  119.8437863 +1     5     4    12
  H     1.09481071 +1  111.1851838 +1  120.0787259 +1     5     4    13