Accuracy

water dimer structure 2 (open ci)     98 Water dimer Structure 2 (Open Ci)

(Previous)     (Back)     (Next)         Geometry from G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer III, M. Quack, J. Chem. Phys. 116, 690 (2002)

    

    #  Species Formula
    88 66 MeNH2 - PyridineC6H10N2
    89 1 Circumcoronene adenineC59H23N5
    90 2 Circumcoronene GC base pairC63H28N8O2
    91 3 Coronene dimerC48H24
    92 4 GCGC base pair stackC18H20N16O4
    93 5 Guanine trimerC15H15N15O3
    94 6 Octadecane dimerC36H76
    95 7 Phenylalanine residues trimerC33H42N6O6
    96 Water dimer Structure 1 (Non-planar open Cs)H4O2
    97 Water dimer Structure 10 (Planar Bifurcated C2v)H4O2
    98 Water dimer Structure 2 (Open Ci) H4O2
    99 Water dimer Structure 3 (Planar Open Cs)H4O2
   100 Water dimer Structure 4 (Cyclic Ci)H4O2
   101 Water dimer Structure 5 (Cyclic C2)H4O2
   102 Water dimer Structure 6 (Cyclic C2h)H4O2
   103 Water dimer Structure 7 (Triply Hydrogen Bonded Cs)H4O2
   104 Water dimer Structure 8 (Non-planar Bifurcated C2v)H4O2
   105 Water dimer Structure 9 (Non-planar Bifurcated C2v)H4O2
   106 WaterH2O
   107 WaterH2O
   108 2a TCNA tweezerC54H34N4


ΔHf: 0.5 kcal/mol,     REF: G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer III, M. Quack, J. Chem. Phys. 116, 690 (2002)
  
 PM7
Water dimer Structure 2 (Open Ci)
 HR=TLHVSQ02 H=0.52+"WATER DIMER STRUCTURE 1 (NON-PLANAR OPEN CS)" HWT=15
  O    -1.50620978 +0  -0.05258690 +0  -0.01780460 +0
  O     1.41805430 +0   0.00414610 +0  -0.03710720 +0
  H    -1.85454975 +0   0.76080190 +0   0.34928980 +0
  H    -0.55251212 +0   0.08733070 +0  -0.05165380 +0
  H     1.72197213 +0  -0.75695360 +0   0.46181040 +0
  H     2.08418079 +0   0.67761280 +0   0.11204310 +0