Accuracy

sr(ii)(h2o)5.brr   4537 Sr(II)(H2O)5.Br (Geo)

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    #  Species Formula
  4527 Sr(II)(H2O)5.ClH10O5ClSr
  4528 Sr(II)(H2O)5.Cl (Geo)H10O5ClSr
  4529 Strontium dichloride, cationCl2Sr
  4530 Strontium dichloride (Geo)Cl2Sr
  4531 Strontium dichlorideCl2Sr
  4532 cis-Sr(II)(H2O)4.Cl2H8O4Cl2Sr
  4533 cis-Sr(II)(H2O)4.Cl2 (Geo)H8O4Cl2Sr
  4534 Strontium monobromide (Geo)BrSr
  4535 Strontium monobromideBrSr
  4536 Sr(II)(H2O)5.BrH10O5BrSr
  4537 Sr(II)(H2O)5.Br (Geo) H10O5BrSr
  4538 Strontium dibromideBr2Sr
  4539 Sr(II)N5Br2 (TANWAG) (Geo)C25H25N5Br2Sr
  4540 Sr(II)N5Br2 (TANWAG)C25H25N5Br2Sr
  4541 cis-Sr(II)(H2O)4.Br2H8O4Br2Sr
  4542 cis-Sr(II)(H2O)4.Br2 (Geo)H8O4Br2Sr
  4543 Yttrium, cationY
  4544 Yttrium, atomY
  4545 Trimethyl yttrium(III) (Geo)C3H9Y
  4546 Bicyclopentadienyl yttrium(II) (Geo)C10H10Y
  4547 Tricyclopentadienyl yttrium(III)C15H15Y


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
Sr(II)(H2O)5.Br
 <Sr-Br> <Sr-O> GR=PW91D
 Sr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.91201500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.63622800 +1   68.0687891 +1    0.0000000 +0     1     2     0
  O     2.15222411 +1   70.1153022 +1  105.7953892 +1     1     2     3
  O     2.18475732 +1  116.8250132 +1   86.5672099 +1     1     2     4
  O     2.17971190 +1   69.7690357 +1   59.5512748 +1     1     2     5
  O     2.16505267 +1  117.6411182 +1 -128.8147404 +1     1     6     2
  H     0.96107341 +1  135.5596456 +1  100.2837725 +1     7     1     4
  H     0.97803382 +1  118.0533462 +1  177.6368962 +1     7     1     8
  H     0.99529228 +1  116.4110429 +1    7.9481988 +1     4     1     2
  H     0.96013983 +1  135.8589617 +1 -161.0662399 +1     4     1    10
  H     0.96329829 +1  130.5158335 +1  123.8565405 +1     6     1     2
  H     0.99936071 +1  113.4131570 +1 -136.5749330 +1     6     1    12
  H     0.97062479 +1  109.9324455 +1   53.7596894 +1     3     1     2
  H     0.96753797 +1  114.7201761 +1 -115.6444030 +1     3     1    14
  H     0.97354183 +1  116.9676364 +1   55.4315052 +1     5     1     2
  H     0.96643231 +1  127.8335506 +1 -140.0607925 +1     5     1    16