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

li(plus)(h2o)5.f   1529 Li(+)(H2O)5.F

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1519 Nitrosyl fluorideNOF
  1520 Fluorine dioxideO2F
  1521 Fluorodihydroxyborane (Geo)H2BO2F
  1522 FluorodihydroxyboraneH2BO2F
  1523 p-Fluorobenzoic acidC7H5O2F
  1524 Fluorine nitriteNO2F
  1525 B3O3H2FH2B3O3F
  1526 Fluorine nitrateNO3F
  1527 FluorodinitromethaneHCN2O4F
  1528 FluorodinitrophenylmethaneC7H5N2O4F
  1529 Li(+)(H2O)5.F H10LiO5F
  1530 Li(+)(H2O)5.F (Geo)H10LiO5F
  1531 Fluorine (Geo)F2
  1532 FluorineF2
  1533 Hydrogen fluoride dimer (Geo)H2F2
  1534 Lithium fluoride dimer (Geo)Li2F2
  1535 Lithium fluoride, dimerLi2F2
  1536 Beryllium difluoride (Geo)BeF2
  1537 Beryllium difluorideBeF2
  1538 BHF2HBF2
  1539 HBF2 (Geo)HBF2


ΔHf: -402.4 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.
  
 PM7
Li(+)(H2O)5.F
 H=-402.4 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.99338670 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.89256336 +1   53.2566895 +1    0.0000000 +0     1     2     0
  O     4.01058843 +1   68.2842846 +1   77.5494797 +1     1     2     3
  F     1.49281200 +1   94.2233221 +1    1.8284026 +1     1     2     4
  O     4.26268203 +1   37.7778773 +1  -29.1571772 +1     1     2     5
  O     2.18088952 +1   39.1083477 +1 -105.9337376 +1     1     2     6
  H     0.95468654 +1  143.5235818 +1   42.6688075 +1     2     1     3
  H     0.97326942 +1   78.3457649 +1  -99.8726090 +1     2     1     8
  H     0.97321381 +1   81.5472979 +1   51.9256759 +1     3     1     2
  H     0.95570837 +1   84.3967982 +1  106.2054839 +1     3     1    10
  H     0.97128688 +1   64.6233117 +1 -143.9252213 +1     4     1     2
  H     0.96991784 +1   58.9254443 +1 -124.6939244 +1     4     1    12
  H     0.95316626 +1  168.9747831 +1  139.8335018 +1     6     1     2
  H     1.00406782 +1   63.8870160 +1   -5.8982434 +1     6     1    14
  H     0.97856112 +1  112.8090848 +1  -13.1198863 +1     7     1     2
  H     0.97825417 +1  111.2288567 +1  113.1384581 +1     7     1    16