Accuracy

02_water_dimer      2 02 Water dimer

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    #  Species Formula
   165 guanidinium ... methylamineC2H11N4
   166 guanidinium ... waterCH8N3O
   167 imidazolium ... formaldehydeC4H7N2O
   168 imidazolium ... methanolC4H9N2O
   169 imidazolium ... methylamineC4H10N3
   170 imidazolium ... waterC3H7N2O
   171 methylammonium ... formaldehydeC2H8NO
   172 methylammonium ... methanolC2H10NO
   173 methylammonium ... methylamineC2H11N2
     1 01 Ammonia dimerH6N2
     2 02 Water dimer H4O2
     3 03 Formic acid dimerC2H4O4
     4 04 Formamide dimerC2H6N2O2
     5 05 Uracil HBC8H8N4O4
     6 06 Pyridoxine - aminopyridineC10H11N3O
     7 07 Adenine - thymine WCC10H11N7O2
     8 08 Methane methaneC2H8
     9 09 Ethylene dimerC4H8
    10 10 Benzene - methaneC7H10
    11 11 Benzene dimer stackC12H12
    12 12 Pyrazine dimerC8H8N4


ΔHf: -5.0 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
02 Water dimer
 H=-5.02+"02_WATER_DIMER SEPARATED.MOP" HR=CCSDT HWT=5
  O    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.38326200 +0   0.87702300 +0   0.00000000 +0
  H     0.95132000 +0   0.15523200 +0   0.00000000 +0
  O     2.90162200 +0   0.22598900 +0   0.00000000 +0
  H     3.23139500 +0  -0.25922100 +0  -0.75856100 +0
  H     3.23139500 +0  -0.25922100 +0   0.75856100 +0