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

k(plus)(h2o)5.br   4191 K(+)(H2O)5.Br

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    #  Species Formula
  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.Br H10O5KBr
  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
  4201 Scandium F Cl Br (Geo)FClScBr


ΔHf: -351.9 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
K(+)(H2O)5.Br
 H=-351.9 HR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     4.95250715 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     4.47280218 +1   83.6653618 +1    0.0000000 +0     1     2     0
  O     4.51028279 +1   60.6492854 +1   88.9015413 +1     1     2     3
 Br     3.34751086 +1   42.3556772 +1  -53.1535947 +1     4     1     2
  O     2.88470781 +1   80.8064786 +1   29.6234790 +1     1     2     4
  O     2.86522422 +1  113.2938492 +1 -137.0650341 +1     1     2     6
  H     0.95719654 +1   44.5673167 +1 -101.9951731 +1     2     1     3
  H     0.95973804 +1   83.8028010 +1  116.8922715 +1     2     1     8
  H     0.96783823 +1   82.9410410 +1  -24.0618669 +1     3     1     2
  H     0.96855657 +1   76.5368004 +1  105.5548782 +1     3     1    10
  H     0.96226450 +1  102.1450050 +1   57.8466929 +1     4     1     5
  H     0.96947860 +1   71.2600619 +1  -42.9186648 +1     4     1     5
  H     0.95126017 +1  133.3358245 +1 -178.7010194 +1     6     1     2
  H     0.98682541 +1  109.6065876 +1  133.7031831 +1     6     1    14
  H     0.94682584 +1  142.8146729 +1 -142.7360345 +1     7     1     2
  H     0.98741029 +1  111.1271694 +1  176.0052910 +1     7     1    16