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

sr(ii)(h2o)5.fr   4514 Sr(II)(H2O)5.F (Geo)

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    #  Species Formula
  4504 Sr(II)O6N2(2+) (SUTZIQ) (Geo)C12H30N2O6Sr
  4505 Sr(II)O6N2(2+) (SUTZIQ)C12H30N2O6Sr
  4506 Sr(II)O8(2+) (POXKOC) (Geo)H16O8Sr
  4507 Sr(II)O8(2+) (POXKOC)H16O8Sr
  4508 Sr(II)O9(2+) (WAZFUY) (Geo)C12H36N6O9Sr
  4509 Sr(II)O9(2+) (WAZFUY)C12H36N6O9Sr
  4510 Sr(II)O8(2+) (NASYEL) (Geo)C10H30O10Sr
  4511 Sr(II)O8(2+) (NASYEL)C10H30O10Sr
  4512 Strontium fluorideFSr
  4513 Sr(II)(H2O)5.FH10O5FSr
  4514 Sr(II)(H2O)5.F (Geo) H10O5FSr
  4515 Strontium difluorideF2Sr
  4516 cis-Sr(II)(H2O)4.F2H8O4F2Sr
  4517 cis-Sr(II)(H2O)4.F2 (Geo)H8O4F2Sr
  4518 Sr(II)N6F3 (UDIRAA) (Geo)C20H20B2N12F8Sr
  4519 Sr(II)O4N4 (NUPSAS) (Geo)C30H18N4O4F12Sr
  4520 Sr(II)O8(2-) (RIZHAJ) (Geo)C20H16O8F12Sr
  4521 Sr(II)O8(2-) (RIZHAJ)C20H16O8F12Sr
  4522 Strontium sulfide (Geo)SSr
  4523 Strontium sulfideSSr
  4524 Sr(II)O4S2 (YUGMOC)a (Geo)C28H42O4S2Sr


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.F
 <Sr-F> <Sr-O> GR=PW91D
 Sr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     2.14965100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.68806600 +1   64.3903418 +1    0.0000000 +0     1     2     0
  O     2.19651725 +1   75.3478749 +1  108.6629272 +1     1     2     3
  O     2.20890545 +1  135.2373531 +1   92.8842385 +1     1     2     4
  O     2.23513387 +1   71.3935354 +1   38.4291378 +1     1     2     5
  O     2.17686181 +1  121.6972412 +1 -123.6235247 +1     1     6     2
  H     0.97839430 +1  116.9366637 +1  -84.2841623 +1     7     1     4
  H     0.95952055 +1  134.0231556 +1 -158.5229964 +1     7     1     8
  H     0.98143150 +1  111.5634026 +1    8.9987599 +1     4     1     2
  H     0.95891573 +1  135.4854930 +1 -143.6604426 +1     4     1    10
  H     0.97064550 +1  117.5673135 +1   77.0768140 +1     6     1     2
  H     0.98497839 +1  108.2649910 +1 -114.2925210 +1     6     1    12
  H     0.96773794 +1  102.4016756 +1   56.1471106 +1     3     1     2
  H     0.96896405 +1  101.2142693 +1 -105.5888510 +1     3     1    14
  H     0.97178418 +1  116.9073957 +1   40.2531482 +1     5     1     2
  H     0.96298702 +1  131.2150584 +1 -147.7699382 +1     5     1    16