PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

k(plus)(h2o)5.br r   4190 K(+)(H2O)5.Br (Geo)

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    #  Species Formula
  4180 Bromine chloride (Geo)ClBr
  4181 Bromine chlorideClBr
  4182 BromochloromethaneCH2ClBr
  4183 Bromochloromethane (Geo)CH2ClBr
  4184 1-Bromo-1-chloroethaneC2H4ClBr
  4185 5-Chloro-8-bromo-8-hydroxyquinolineC9H5NOClBr
  4186 TrichlorobromomethaneCCl3Br
  4187 Argon bromide anion (Geo)ArBr
  4188 Potassium bromide (Geo)KBr
  4189 Potassium bromideKBr
  4190 K(+)(H2O)5.Br (Geo) H10O5KBr
  4191 K(+)(H2O)5.BrH10O5KBr
  4192 Calcium monobromide (Geo)CaBr
  4193 Calcium monobromideCaBr
  4194 Calcium hydroxide bromideHOCaBr
  4195 Ca(++)(H2O)5.BrH10O5CaBr
  4196 Ca(++)(H2O)5.Br (Geo)H10O5CaBr
  4197 Scandium(I) bromideScBr
  4198 Scandium(I) bromide (Geo)ScBr
  4199 Scandium(III) oxide bromideOScBr
  4200 Scandium(III) oxide bromide (Geo)OScBr


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
K(+)(H2O)5.Br
 <> <><> <><><> <K-Br> GR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.60905321 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     4.59315056 +1   52.3600003 +1    0.0000000 +0     1     2     0
  O     4.34099354 +1   91.3791957 +1   82.1445847 +1     1     2     3
 Br     3.26765300 +1   50.5260392 +1  -31.6690477 +1     4     1     2
  O     2.57990353 +1   97.1554425 +1   28.4056581 +1     1     2     4
  O     2.62556416 +1   83.4296445 +1 -115.3886657 +1     1     2     6
  H     0.94624597 +1  128.8292848 +1 -168.2273226 +1     2     1     3
  H     0.98139887 +1   81.5092294 +1  104.2522550 +1     2     1     8
  H     0.96797549 +1   67.2862026 +1   -9.2099706 +1     3     1     2
  H     0.97007065 +1   92.7582190 +1  105.0891839 +1     3     1    10
  H     0.94335061 +1  179.9938944 +1 -153.0516441 +1     4     1     5
  H     0.99258416 +1   72.3791998 +1  132.3615230 +1     4     1    12
  H     0.97236353 +1  124.8047491 +1 -138.9936196 +1     6     1     2
  H     0.98321554 +1  104.5261119 +1  118.0900316 +1     6     1    14
  H     0.99370495 +1  122.0437204 +1  -15.7069560 +1     7     1     2
  H     0.96681832 +1  105.3039149 +1  117.4068689 +1     7     1    16