Accuracy

li(plus)(h2o)5.fr   1528 Li(+)(H2O)5.F (Geo)

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    #  Species Formula
  1518 Fluorine dioxideO2F
  1519 Fluorodihydroxyborane (Geo)H2BO2F
  1520 FluorodihydroxyboraneH2BO2F
  1521 p-Fluorobenzoic acidC7H5O2F
  1522 Fluorine nitriteNO2F
  1523 B3O3H2FH2B3O3F
  1524 Fluorine nitrateNO3F
  1525 FluorodinitromethaneHCN2O4F
  1526 FluorodinitrophenylmethaneC7H5N2O4F
  1527 Li(+)(H2O)5.FH10LiO5F
  1528 Li(+)(H2O)5.F (Geo) H10LiO5F
  1529 Fluorine (Geo)F2
  1530 FluorineF2
  1531 Hydrogen fluoride dimer (Geo)H2F2
  1532 Lithium fluoride dimer (Geo)Li2F2
  1533 Lithium fluoride, dimerLi2F2
  1534 Beryllium difluoride (Geo)BeF2
  1535 Beryllium difluorideBeF2
  1536 BHF2HBF2
  1537 HBF2 (Geo)HBF2
  1538 Difluoroborane (1)HBF2


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
Li(+)(H2O)5.F
 <Li-O> <><> <><><> <Li-F> GR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.28282800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.31166415 +1   90.5730233 +1    0.0000000 +0     1     2     0
  O     1.99584950 +1   92.4969248 +1 -135.0522077 +1     1     2     3
  F     2.21184000 +1  112.9119869 +1  -67.4498746 +1     1     2     4
  O     3.40065832 +1   46.8943029 +1   70.3525305 +1     1     2     5
  O     3.67086047 +1   46.4709388 +1  115.4374382 +1     1     2     6
  H     1.09069810 +1   97.1450185 +1  130.7813796 +1     2     1     3
  H     0.94302330 +1  136.2379316 +1  120.9946803 +1     2     1     8
  H     0.94915947 +1  149.1343874 +1  138.2405199 +1     3     1     2
  H     0.98853957 +1  102.7501707 +1 -155.5794202 +1     3     1    10
  H     0.92263864 +1  138.2710587 +1  134.6415553 +1     4     1     2
  H     1.76151020 +1   79.5669699 +1  112.5509639 +1     4     1    12
  H     1.16468466 +1   40.8629765 +1 -178.0992061 +1     6     1     2
  H     0.94226605 +1  114.1848883 +1   84.4589700 +1     6     1    14
  H     0.95482434 +1  108.1640367 +1  -95.7645514 +1     7     1     2
  H     0.99060924 +1   46.2686996 +1   93.3499728 +1     7     1    16