Accuracy

pb(ii)br2o2 (brdmsp)   8139 Pb(II)Br2O2 (BRDMSP)

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    #  Species Formula
  8129 Pb(IV)Cl5C(2-) (FEBGOI01) (Geo)C6H5Cl5Pb
  8130 Pb(IV)Cl5C(2-) (FEBGOI01)C6H5Cl5Pb
  8131 Lead selenideSePb
  8132 Lead selenide (Geo)SePb
  8133 Lead bromideBrPb
  8134 Lead bromide (Geo)BrPb
  8135 Lead dibromideBr2Pb
  8136 Lead dibromide (Geo)Br2Pb
  8137 18-Crown-6-dibromo-lead(II) (RUMQEV) (Geo)C12H24O6Br2Pb
  8138 Pb(II)Br2O2 (BRDMSP) (Geo)C4H12O2S2Br2Pb
  8139 Pb(II)Br2O2 (BRDMSP) C4H12O2S2Br2Pb
  8140 Dibromo-bis(dimethylsulfoxide) lead(ii) (Geo)C4H12O2S2Br2Pb
  8141 Lead tellurideTePb
  8142 Lead telluride (Geo)TePb
  8143 Lead iodideIPb
  8144 Lead iodide (Geo)IPb
  8145 Lead diiodideI2Pb
  8146 Lead diiodide (Geo)I2Pb
  8147 18-Crown-6-diiodo-lead(II) (TOJPIR) (Geo)C12H24O6I2Pb
  8148 Pb(II)O6I2 (TOJPIR) (Geo)C12H24O6I2Pb
  8149 Pb(II)O6I2 (TOJPIR)C12H24O6I2Pb


ΔHf: -117.7 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
Pb(II)Br2O2 (BRDMSP)
 H=-117.7 HR=PW91D
 Pb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.78608096 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.75552830 +1   92.7953585 +1    0.0000000 +0     1     2     0
  O     2.22746579 +1   89.5363781 +1  -96.3687330 +1     1     2     3
  C     2.63922998 +1  123.6768571 +1  -11.1827722 +1     4     1     2
  O     2.22488575 +1   89.5509266 +1 -168.0161917 +1     1     2     4
  C     2.66748691 +1  104.0550759 +1  -37.4553330 +1     4     1     3
  S     1.51497079 +1  143.0463072 +1  -40.7459696 +1     6     1     2
  C     1.80484276 +1  105.1276434 +1   83.5201045 +1     8     6     1
  C     1.79419206 +1  107.1546093 +1 -106.0785114 +1     8     6     9
  H     1.09323970 +1  141.5287331 +1    4.3632930 +1     5     4     7
  H     1.09490722 +1  103.8589321 +1  145.8119638 +1     5     4    11
  H     1.10338291 +1   84.4359837 +1  105.0147906 +1     5     4    12
  H     1.10350703 +1   93.5787081 +1   69.3155812 +1     7     4     1
  H     1.09355113 +1  144.5235472 +1  126.8294336 +1     7     4    14
  H     1.10269165 +1   94.7434825 +1  128.2885103 +1     7     4    15
  H     1.10208666 +1  114.1001152 +1  -57.8776261 +1     9     8     6
  H     1.09695568 +1  110.3499488 +1  118.3960336 +1     9     8    17
  H     1.09266975 +1  111.5464158 +1  120.1020796 +1     9     8    18
  H     1.10325707 +1  110.8916773 +1  -64.3018090 +1    10     8     6
  H     1.10304264 +1  115.0553773 +1  118.2626252 +1    10     8    20
  H     1.09354784 +1  111.6971446 +1  121.9311836 +1    10     8    21
  S     1.51570128 +1  142.4107740 +1  -14.2610968 +1     4     1     7