Accuracy

k(plus)(h2o)5.cl   2714 K(+)(H2O)5.Cl

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

    

    #  Species Formula
  2704 KHSO4 (corrected for PW91D error in H2SO4)HO4SK
  2705 K(I)O5N3 (POZTCK) (Geo)C17H32N3O5SK
  2706 K(I)O5N3 (POZTCK)C17H32N3O5SK
  2707 KHSO4.2H2O (corrected for PW91D error in H2SO4)H5O6SK
  2708 KHSO4.2H2O (Geo)H5O6SK
  2709 K(I)O6S (RUXVAH) (Geo)C16H33O6SK
  2710 K(I)O6S (RUXVAH)C16H33O6SK
  2711 Potassium chloride (Geo)ClK
  2712 Potassium chlorideClK
  2713 K(+)(H2O)5.Cl (Geo)H10O5ClK
  2714 K(+)(H2O)5.Cl H10O5ClK
  2715 Argon potassium cation (Geo)ArK
  2716 Potassium, dimer (Geo)K2
  2717 Potassium, dimerK2
  2718 K2O (Geo)OK2
  2719 Potassium fluoride, dimer (Geo)F2K2
  2720 Potassium fluoride, dimerF2K2
  2721 Potassium sulfide (Geo)SK2
  2722 Potassium sulfideSK2
  2723 Potassium sulfateO4SK2
  2724 Potassium chloride, dimer (Geo)Cl2K2


ΔHf: -361.9 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
K(+)(H2O)5.Cl
 H=-361.9 HR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     4.40883588 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     4.35996661 +1   35.7362374 +1    0.0000000 +0     1     2     0
  O     4.40988558 +1   79.4680031 +1  106.4121433 +1     1     2     3
 Cl     3.01628673 +1   41.0540884 +1  -27.9896840 +1     4     1     2
  O     2.86260530 +1  109.3951466 +1   19.7389763 +1     1     2     4
  O     2.83118054 +1   36.4369208 +1  169.7384959 +1     1     2     6
  H     0.95253734 +1  156.5083475 +1 -153.2880042 +1     2     1     3
  H     0.98082242 +1   56.1507279 +1   46.9324986 +1     2     1     8
  H     0.97142281 +1   88.3378840 +1    4.4704691 +1     3     1     2
  H     0.96589951 +1   65.6796987 +1  105.7523002 +1     3     1    10
  H     0.97686367 +1   67.6821338 +1   39.0399864 +1     4     1     5
  H     0.96699187 +1   85.0038391 +1  -66.4029973 +1     4     1     5
  H     0.99322994 +1  108.8412700 +1  -36.5588109 +1     6     1     2
  H     0.94745414 +1  138.7802579 +1  144.4219830 +1     6     1    14
  H     0.96764233 +1  113.7609117 +1  -31.3755995 +1     7     1     2
  H     0.99065569 +1  107.7376242 +1  110.1625260 +1     7     1    16