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

cis-Sr(II)(H2O)4.Br2   4543 cis-Sr(II)(H2O)4.Br2

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    #  Species Formula
  4533 Strontium dichlorideCl2Sr
  4534 cis-Sr(II)(H2O)4.Cl2H8O4Cl2Sr
  4535 cis-Sr(II)(H2O)4.Cl2 (Geo)H8O4Cl2Sr
  4536 Strontium monobromide (Geo)BrSr
  4537 Strontium monobromideBrSr
  4538 Sr(II)(H2O)5.BrH10O5BrSr
  4539 Sr(II)(H2O)5.Br (Geo)H10O5BrSr
  4540 Strontium dibromideBr2Sr
  4541 Sr(II)N5Br2 (TANWAG) (Geo)C25H25N5Br2Sr
  4542 Sr(II)N5Br2 (TANWAG)C25H25N5Br2Sr
  4543 cis-Sr(II)(H2O)4.Br2 H8O4Br2Sr
  4544 cis-Sr(II)(H2O)4.Br2 (Geo)H8O4Br2Sr
  4545 Yttrium, cationY
  4546 Yttrium, atomY
  4547 Trimethyl yttrium(III) (Geo)C3H9Y
  4548 Bicyclopentadienyl yttrium(II) (Geo)C10H10Y
  4549 Tricyclopentadienyl yttrium(III)C15H15Y
  4550 Y(Cp)2CN (CIGZEX) (Geo)C19H22NY
  4551 Y(Cp)2CN (CIGZEX)C19H22NY
  4552 Y(III)N3 (FAMVEV) (Geo)C27H54N3Y
  4553 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