Accuracy

mg(ii)o5br2 (gupjac)   4292 Mg(II)O5Br2 (GUPJAC)

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    #  Species Formula
  4282 DibromofluoroboraneBFBr2
  4283 DifluorodibromomethaneCF2Br2
  4284 1,2-DibromotetrafluoroethaneC2F4Br2
  4285 Sodium bromide, dimer (Geo)Na2Br2
  4286 Sodium bromide, dimerNa2Br2
  4287 Magnesium dibromideMgBr2
  4288 Magnesium dibromide (Geo)MgBr2
  4289 Mg(II)O2Br2 (MGBEET) (Geo)C8H20O2MgBr2
  4290 Mg(II)O2Br2 (MGBEET)C8H20O2MgBr2
  4291 Mg(II)O5Br2 (GUPJAC) (Geo)C10H22O5MgBr2
  4292 Mg(II)O5Br2 (GUPJAC) C10H22O5MgBr2
  4293 Silicon dibromideSiBr2
  4294 DibromosilaneH2SiBr2
  4295 SiH2CBr (ZUHPIB) (Geo)C2H8Si2Br2
  4296 SiH2CBr (ZUHPIB)C2H8Si2Br2
  4297 Sulfur dibromideSBr2
  4298 Thionyl bromide (Geo)OSBr2
  4299 Dibromine disulfideS2Br2
  4300 Potassium bromide, dimer (Geo)K2Br2
  4301 Potassium bromide, dimerK2Br2
  4302 Calcium dibromide (Geo)CaBr2


ΔHf: -329.4 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
Mg(II)O5Br2 (GUPJAC)
 H=-329.4 HR=PW91D
 Mg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.65244221 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.25323293 +1   92.0534736 +1    0.0000000 +0     1     2     0
  O     2.37109283 +1  102.3621858 +1  -70.5873277 +1     1     2     3
  O     2.27417969 +1   91.8280022 +1  145.5791375 +1     1     2     4
  O     2.24157782 +1   90.7393868 +1  143.0552873 +1     1     2     5
  C     1.42000825 +1  108.4932759 +1  102.6772770 +1     3     1     2
  C     1.42878278 +1  108.5919863 +1  -66.9802358 +1     5     1     2
  C     2.30633840 +1   84.4267300 +1  -87.6433140 +1     6     1     2
  C     1.42954586 +1  111.0384348 +1  124.6696250 +1     5     1     8
  C     1.42382535 +1  115.0914550 +1 -129.6202679 +1     3     1     7
  C     1.52868044 +1  103.0256985 +1   50.4809405 +1    10     5     1
  C     1.42855810 +1  111.3786376 +1   30.6710628 +1     6     1     9
  C     1.42948930 +1  109.8264085 +1  -90.3743239 +1     4     1     2
  C     1.42857903 +1  106.4534112 +1  124.9600104 +1     6     1    13
  C     1.42503898 +1  116.1126537 +1 -126.7904490 +1     4     1    14
  H     1.11731778 +1  101.5182344 +1   73.2992832 +1     7     3     1
  H     1.10075463 +1  111.2926662 +1  116.6260967 +1     7     3    17
  H     1.10663962 +1  110.2518849 +1   67.4452024 +1     8     5     1
  H     1.10321583 +1  108.8786942 +1  120.6676239 +1     8     5    19
  H     1.10922908 +1   85.5227000 +1  -90.8604015 +1     9     6     1
  H     1.10240169 +1  148.8734709 +1 -123.3417155 +1     9     6    21
  H     1.10830124 +1  110.4203149 +1 -119.5351166 +1    10     5    12
  H     1.10278369 +1  108.6685391 +1 -121.3276663 +1    10     5    23
  H     1.10340437 +1  103.1499906 +1  -46.5046008 +1    11     3     1
  H     1.09440148 +1  112.2892757 +1  118.6800466 +1    11     3    25
  H     1.09397955 +1  108.9586679 +1  123.6461143 +1    11     3    26
  H     1.10871449 +1  112.1130427 +1   48.5596188 +1    12    10     5
  H     1.10266379 +1  112.0632769 +1  124.7831645 +1    12    10    28
  H     1.10278818 +1  108.5001829 +1 -170.4680561 +1    13     6     1
  H     1.10775473 +1  110.6442283 +1 -121.3941272 +1    13     6    30
  H     1.10981428 +1  109.6585143 +1  -80.5915907 +1    14     4     1
  H     1.10291060 +1  108.5090756 +1 -120.6879893 +1    14     4    32
  H     1.10251771 +1  110.1417465 +1 -174.0612216 +1    15     6     1
  H     1.10834142 +1  110.0156813 +1  121.1979022 +1    15     6    34
  H     1.09668902 +1  111.8055458 +1   73.5397493 +1    16     4     1
  H     1.09380251 +1  108.9722880 +1  123.3865406 +1    16     4    36
  H     1.09921543 +1  104.4809108 +1  118.5572008 +1    16     4    37
 Br     2.62020813 +1   88.6499978 +1  168.6882327 +1     1     6     2
  O     1.42922290 +1  102.5372305 +1  116.8550743 +1    12    10    29