Accuracy

cis-sr(ii)(h2o)4.f2   4514 cis-Sr(II)(H2O)4.F2

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    #  Species Formula
  4504 Sr(II)O8(2+) (POXKOC) (Geo)H16O8Sr
  4505 Sr(II)O8(2+) (POXKOC)H16O8Sr
  4506 Sr(II)O9(2+) (WAZFUY) (Geo)C12H36N6O9Sr
  4507 Sr(II)O9(2+) (WAZFUY)C12H36N6O9Sr
  4508 Sr(II)O8(2+) (NASYEL) (Geo)C10H30O10Sr
  4509 Sr(II)O8(2+) (NASYEL)C10H30O10Sr
  4510 Strontium fluorideFSr
  4511 Sr(II)(H2O)5.FH10O5FSr
  4512 Sr(II)(H2O)5.F (Geo)H10O5FSr
  4513 Strontium difluorideF2Sr
  4514 cis-Sr(II)(H2O)4.F2 H8O4F2Sr
  4515 cis-Sr(II)(H2O)4.F2 (Geo)H8O4F2Sr
  4516 Sr(II)N6F3 (UDIRAA) (Geo)C20H20B2N12F8Sr
  4517 Sr(II)O4N4 (NUPSAS) (Geo)C30H18N4O4F12Sr
  4518 Sr(II)O8(2-) (RIZHAJ) (Geo)C20H16O8F12Sr
  4519 Sr(II)O8(2-) (RIZHAJ)C20H16O8F12Sr
  4520 Strontium sulfide (Geo)SSr
  4521 Strontium sulfideSSr
  4522 Sr(II)O4S2 (YUGMOC)a (Geo)C28H42O4S2Sr
  4523 Sr(II)O4S2 (YUGMOC)aC28H42O4S2Sr
  4524 Sr(II)O6N2 (FUYDAE) (Geo)C10H20N2O6S2Sr


ΔHf: -455.7 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: 1.3 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.F2
 H=-455.7 HR=PW91D D=1.33 DR=PW91D
 Sr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.76878290 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.19400037 +1   83.4240742 +1    0.0000000 +0     2     1     0
  O     2.95762062 +1   47.6824805 +1  -77.3474190 +1     2     1     3
  O     2.26604166 +1  130.4093245 +1 -144.4278112 +1     1     2     3
  F     1.78986475 +1  133.5181388 +1  115.1111900 +1     1     2     5
  O     3.16972745 +1   88.4467855 +1   75.2454339 +1     6     1     2
  H     0.98021092 +1   76.3840079 +1  -76.6019554 +1     7     6     1
  H     0.96426145 +1   51.2349213 +1 -120.6417186 +1     7     6     8
  H     0.95872045 +1   84.2406709 +1 -165.5145101 +1     4     2     1
  H     1.00430572 +1  109.0025594 +1 -103.2155483 +1     4     2    10
  H     0.96641855 +1   42.7227148 +1 -161.5263481 +1     3     2     1
  H     0.96337550 +1   72.9191099 +1 -136.3209982 +1     3     2    12
  H     0.97277295 +1  109.0585057 +1 -179.7198579 +1     5     1     2
  H     0.96702157 +1  112.9178715 +1 -113.9335213 +1     5     1    14