Accuracy

cis-Sr(II)(H2O)4.Br2   4541 cis-Sr(II)(H2O)4.Br2

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    #  Species Formula
  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.Br2 H8O4Br2Sr
  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
  4548 Y(Cp)2CN (CIGZEX) (Geo)C19H22NY
  4549 Y(Cp)2CN (CIGZEX)C19H22NY
  4550 Y(III)N3 (FAMVEV) (Geo)C27H54N3Y
  4551 Y(III)N3 (FAMVEV)C27H54N3Y


ΔHf: -357.5 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.
Dipole: 5.4 Debye,     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
cis-Sr(II)(H2O)4.Br2
 H=-357.5 HR=PW91D D=5.4 DR=PW91D
 Sr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.63460891 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.22363722 +1   80.1191018 +1    0.0000000 +0     1     2     0
  O     2.21299826 +1   78.6669464 +1   75.8224683 +1     1     2     3
  O     2.22113803 +1   78.7464394 +1  157.7124107 +1     1     2     4
 Br     2.63582643 +1  134.7600437 +1   63.4061937 +1     1     2     5
  O     2.21052551 +1  131.4459787 +1 -120.1889933 +1     1     2     6
  H     0.97421772 +1  116.2292517 +1  109.0230153 +1     7     1     5
  H     0.96993082 +1  112.9702538 +1 -120.5752183 +1     7     1     8
  H     0.97515398 +1  115.5544628 +1   25.6113037 +1     4     1     2
  H     0.97036307 +1  113.5095379 +1 -120.0266550 +1     4     1    10
  H     0.97170906 +1  116.8665788 +1  -15.3249029 +1     3     1     2
  H     0.97413048 +1  117.2625368 +1 -126.4761267 +1     3     1    12
  H     0.97157084 +1  116.6993053 +1  122.6965572 +1     5     1     2
  H     0.97394281 +1  117.3580786 +1 -126.4554147 +1     5     1    14