Accuracy

be(ii)o2br2 (qqqdpy01)   4279 Be(II)O2Br2 (QQQDPY01)

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    #  Species Formula
  4269 Dibromomethane (Geo)CH2Br2
  4270 DibromomethaneCH2Br2
  4271 1,1-DibromoethaneC2H4Br2
  4272 1,4-DibromobutaneC4H8Br2
  4273 Li(I)2Br2N4 (SAJVEE01) (Geo)C12H32Li2N4Br2
  4274 Li(I)2Br2N4 (SAJVEE01)C12H32Li2N4Br2
  4275 Carbonyl bromideCOBr2
  4276 Carbonyl bromide (Geo)COBr2
  4277 1,2-Dibromocyclobutene-3,4-dione (Geo)C4O2Br2
  4278 Be(II)O2Br2 (QQQDPY01) (Geo)H20BeC8O2Br2
  4279 Be(II)O2Br2 (QQQDPY01) H20BeC8O2Br2
  4280 Li(I)2Br2O4 (DECXEO01) (Geo)C12H24Li2O4Br2
  4281 Li(I)2Br2O4 (DECXEO01)C12H24Li2O4Br2
  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


ΔHf: -224.4 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
Be(II)O2Br2 (QQQDPY01)
 H=-224.4 HR=PW91D
 Be     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.09098832 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.09592281 +1  116.0448322 +1    0.0000000 +0     1     2     0
  O     1.71689128 +1  112.6699066 +1 -114.4051994 +1     1     2     3
  O     1.71997552 +1  113.3360124 +1 -113.7969272 +1     1     2     4
  C     2.47750898 +1   90.9930059 +1  -58.4504798 +1     4     1     2
  C     1.44056225 +1  114.7285739 +1  -24.9424605 +1     4     1     6
  C     1.45414888 +1  110.0067926 +1  129.2377955 +1     4     1     7
  C     1.51652981 +1  106.5117708 +1  144.0352165 +1     8     4     1
  C     2.39767532 +1  142.1846716 +1  166.9400116 +1     5     1     2
  C     1.44845472 +1  110.2706379 +1   24.3107315 +1     5     1    10
  C     1.44762148 +1  111.8113942 +1  127.4580010 +1     5     1    11
  C     1.50893687 +1  113.8882115 +1  -54.5275715 +1    12     5     1
  H     1.09860009 +1  142.5911864 +1 -149.8841980 +1     6     4     1
  H     1.10023921 +1   91.3545455 +1 -120.0283541 +1     6     4    14
  H     1.09971329 +1   98.6346342 +1 -107.4442377 +1     6     4    15
  H     1.10807321 +1  101.8445669 +1  -72.3014419 +1     7     4     1
  H     1.10689215 +1  106.7326346 +1 -113.8495906 +1     7     4    17
  H     1.11119162 +1  105.0144246 +1 -118.4692127 +1     8     4     9
  H     1.10209212 +1  110.1313594 +1 -117.5947333 +1     8     4    19
  H     1.09897447 +1  110.7382428 +1 -166.6602251 +1     9     8     4
  H     1.09421918 +1  113.0118089 +1 -120.8556345 +1     9     8    21
  H     1.10195594 +1  110.7300747 +1 -120.7420206 +1     9     8    22
  H     1.09905752 +1  143.6447917 +1   13.0684478 +1    10     5     1
  H     1.09786788 +1   85.2433219 +1 -113.2785789 +1    10     5    24
  H     1.09705995 +1  101.1376559 +1 -106.5503283 +1    10     5    25
  H     1.10521784 +1  110.4103865 +1   80.9888256 +1    11     5     1
  H     1.11036307 +1  103.8879857 +1 -117.1735109 +1    11     5    27
  H     1.10586541 +1  106.1501548 +1 -124.2371883 +1    12     5    13
  H     1.11050596 +1  101.5989519 +1 -113.6460906 +1    12     5    29
  H     1.09967386 +1  110.7973684 +1 -176.1495032 +1    13    12     5
  H     1.10395190 +1  113.0811497 +1 -118.3935206 +1    13    12    31
  H     1.09762542 +1  113.1426537 +1 -121.2159578 +1    13    12    32