Accuracy

ca(plusplus)(h2o)5.br   4193 Ca(++)(H2O)5.Br

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    #  Species Formula
  4183 5-Chloro-8-bromo-8-hydroxyquinolineC9H5NOClBr
  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.Br H10O5CaBr
  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


ΔHf: -253.4 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.
  
 CHARGE=1 PM7
Ca(++)(H2O)5.Br
 H=-253.4 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.30026146 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.31858038 +1  103.3388722 +1    0.0000000 +0     1     2     0
  O     2.26816431 +1  139.5623941 +1  121.9307184 +1     1     2     3
 Br     2.68972117 +1   76.1561680 +1  -48.1696651 +1     1     2     4
  O     2.27788916 +1   71.4516514 +1  121.1842490 +1     1     2     5
  O     2.25960159 +1  111.0670162 +1   88.5541990 +1     1     2     6
  H     0.96973749 +1  131.9061492 +1   68.9796373 +1     2     1     3
  H     0.98795024 +1  119.3216736 +1 -150.3619735 +1     2     1     8
  H     0.97543972 +1  124.5855261 +1  -14.2690720 +1     3     1     2
  H     0.98345336 +1  119.1686948 +1  132.6186298 +1     3     1    10
  H     0.96850989 +1  134.0689075 +1  144.8107188 +1     4     1     2
  H     0.98596058 +1  121.4404715 +1  173.6282858 +1     4     1    12
  H     0.97196136 +1  129.2965718 +1 -152.8768600 +1     6     1     2
  H     0.97773429 +1  120.4807158 +1  147.0722093 +1     6     1    14
  H     0.96970266 +1  131.6865182 +1  -69.1828449 +1     7     1     2
  H     0.97526660 +1  123.3927905 +1 -179.4162532 +1     7     1    16