Accuracy

li(plus)(h2o)5.cl   2400 Li(+)(H2O)5.Cl

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  2390 4-Chlorobenzoic acidC7H5O2Cl
  2391 Nitryl chlorideNO2Cl
  2392 NO2Cl (Geo)NO2Cl
  2393 O3ClO3Cl
  2394 B3O3H2ClH2B3O3Cl
  2395 O4Cl(-)O4Cl
  2396 HOClO3 (Geo)HO4Cl
  2397 HOClO3HO4Cl
  2398 Li(I)O4Cl (CEJQIR) (Geo)H20LiC8O4Cl
  2399 Li(I)O4Cl (CEJQIR)H20LiC8O4Cl
  2400 Li(+)(H2O)5.Cl H10LiO5Cl
  2401 Li(+)(H2O)5.Cl (Geo)H10LiO5Cl
  2402 Li(I)O6 (FIVTEK) (Geo)H20LiC8O8Cl
  2403 Li(I)O6 (FIVTEK) (corrected for ClO4(-) error in PW91D)H20LiC8O8Cl
  2404 Chlorine fluorideFCl
  2405 Chlorine fluoride (Geo)FCl
  2406 Hydrogen chloride fluoride, anionHFCl
  2407 Lithium chloride fluorideLi2FCl
  2408 Beryllium chloride fluorideBeFCl
  2409 FluorochloromethaneCH2FCl
  2410 OFClOFCl


ΔHf: -366.8 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.Cl
 H=-366.8 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.51816432 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.79790882 +1   62.4407580 +1    0.0000000 +0     1     2     0
  O     3.85576908 +1  106.3074208 +1   89.8713007 +1     1     2     3
 Cl     2.25443282 +1   61.8148510 +1  -26.1245786 +1     1     2     4
  O     2.19286193 +1  144.1410565 +1   50.1295448 +1     1     2     5
  O     2.15757991 +1   49.7848958 +1 -164.8393858 +1     1     2     6
  H     0.94985809 +1  179.9847813 +1  164.6339820 +1     2     1     3
  H     0.96833746 +1   72.8148829 +1  110.8714214 +1     2     1     8
  H     0.97140929 +1   81.2600935 +1   39.7782922 +1     3     1     2
  H     0.96679527 +1   73.4230289 +1  105.6282336 +1     3     1    10
  H     0.97402739 +1   72.4187167 +1   22.6472489 +1     4     1     2
  H     0.97307212 +1   82.0040365 +1  -35.7286072 +1     4     1     7
  H     0.94920134 +1  144.4507280 +1  123.4541588 +1     6     1     2
  H     0.99574072 +1  108.1355244 +1 -159.6812463 +1     6     1    14
  H     0.97203755 +1  104.7924736 +1   -7.6866367 +1     7     1     2
  H     0.98230334 +1  110.4703795 +1  109.3829051 +1     7     1    16