Accuracy

ca(plusplus)(h2o)5.brr   4194 Ca(++)(H2O)5.Br (Geo)

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    #  Species Formula
  4184 TrichlorobromomethaneCCl3Br
  4185 Argon bromide anion (Geo)ArBr
  4186 Potassium bromide (Geo)KBr
  4187 Potassium bromideKBr
  4188 K(+)(H2O)5.Br (Geo)H10O5KBr
  4189 K(+)(H2O)5.BrH10O5KBr
  4190 Calcium monobromide (Geo)CaBr
  4191 Calcium monobromideCaBr
  4192 Calcium hydroxide bromideHOCaBr
  4193 Ca(++)(H2O)5.BrH10O5CaBr
  4194 Ca(++)(H2O)5.Br (Geo) H10O5CaBr
  4195 Scandium(I) bromideScBr
  4196 Scandium(I) bromide (Geo)ScBr
  4197 Scandium(III) oxide bromideOScBr
  4198 Scandium(III) oxide bromide (Geo)OScBr
  4199 Scandium F Cl Br (Geo)FClScBr
  4200 Titanium(I) bromide (Geo)TiBr
  4201 Titanium(I) bromideTiBr
  4202 Vanadium(I) bromideVBr
  4203 Vanadium(I) bromide (Geo)VBr
  4204 Vanadium(V) bromide dioxideO2VBr


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.
  
 CHARGE=1 PM7
Ca(++)(H2O)5.Br
 <Ca-O> <><> <><><> <Ca-Br> GR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.43255800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.30212384 +1  101.0050879 +1    0.0000000 +0     1     2     0
  O     2.25923702 +1  137.1792458 +1  120.8932607 +1     1     2     3
 Br     2.72653600 +1   75.2429042 +1  -47.7870763 +1     1     2     4
  O     2.26326699 +1   68.7005730 +1  120.5285025 +1     1     2     5
  O     2.25388558 +1  112.0749845 +1   89.0670057 +1     1     2     6
  H     0.96678235 +1  132.3222269 +1   66.0844755 +1     2     1     3
  H     0.98220235 +1  117.7558672 +1 -147.6473547 +1     2     1     8
  H     0.97593285 +1  125.0285691 +1  -17.8544682 +1     3     1     2
  H     0.98502822 +1  119.2678941 +1  133.2298661 +1     3     1    10
  H     0.96939108 +1  133.7270214 +1  149.5733474 +1     4     1     2
  H     0.98743649 +1  121.4980389 +1  169.4466217 +1     4     1    12
  H     0.97306776 +1  128.5188876 +1 -146.8478241 +1     6     1     2
  H     0.98007471 +1  120.0878513 +1  144.4348520 +1     6     1    14
  H     0.97054055 +1  131.4146461 +1  -69.1972000 +1     7     1     2
  H     0.97543639 +1  123.7386620 +1  178.9361203 +1     7     1    16