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

Fe(II)Br2.4(H2O) r   4320 Fe(II)Br2.4(H2O) (Geo)

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    #  Species Formula
  4310 Titanium(IV) oxide dibromideOTiBr2
  4311 Chromium(VI) dibromide dioxideO2CrBr2
  4312 Chromium(VI) dibromide dioxide (Geo)O2CrBr2
  4313 Manganese dibromide (Geo)MnBr2
  4314 Manganese(IV) oxide dibromideOMnBr2
  4315 Manganese(IV) oxide dibromide (Geo)OMnBr2
  4316 Mn(II)(H2O)4Br2(trans)H8O4MnBr2
  4317 Mn(II)(H2O)4Br2(trans) (Geo)H8O4MnBr2
  4318 FeBr2 (Geo)FeBr2
  4319 Iron(VI) dibromide dioxideO2FeBr2
  4320 Fe(II)Br2.4(H2O) (Geo) H8O4FeBr2
  4321 Fe(II)Br2.4(H2O)H8O4FeBr2
  4322 Nickel dibromide (Geo)NiBr2
  4323 Nickel(IV) oxide dibromideONiBr2
  4324 Nickel(IV) oxide dibromide (Geo)ONiBr2
  4325 Ni 2O and 2Br (Geo)C3H8O2NiBr2
  4326 cis (Me2S)2NiBr2 (Geo)C4H12S2NiBr2
  4327 cis (Me2S)2NiBr2C4H12S2NiBr2
  4328 trans (Me2S)2NiBr2 (Geo)C4H12S2NiBr2
  4329 trans (Me2S)2NiBr2C4H12S2NiBr2
  4330 Ni 2S and 2Br (Geo)C7H16S2NiBr2


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.
  
 UHF PM7
Fe(II)Br2.4(H2O)
 <Fe-O> <Fe-Br> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.06773300 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.49981200 +1   78.7528740 +1    0.0000000 +0     1     2     0
  O     2.11689784 +1   80.3348065 +1   86.6134172 +1     1     2     3
 Br     2.47244588 +1   99.1434461 +1   97.8937783 +1     1     2     4
  O     2.15371769 +1  112.2307822 +1   81.9416391 +1     1     2     5
  O     2.10970766 +1  167.3346489 +1  165.7632365 +1     1     2     6
  H     0.99054640 +1  116.6361025 +1   39.2310084 +1     2     1     3
  H     0.98449235 +1  112.3683030 +1  122.8950080 +1     2     1     8
  H     0.98867732 +1  107.5460111 +1 -151.2655710 +1     7     1     2
  H     0.99266478 +1  110.4941204 +1 -112.9339418 +1     7     1    10
  H     0.99201748 +1  108.3919695 +1 -125.2128355 +1     4     1     2
  H     0.98945799 +1  108.4472682 +1  111.7659614 +1     4     1    12
  H     0.97896124 +1  111.9391111 +1   56.3269385 +1     6     1     2
  H     0.98686238 +1  116.0978716 +1 -121.8629773 +1     6     1    14