Accuracy

methylammonium ... water    174 methylammonium ... water

(Previous)     Geometry from the BEGDB - the Benchmark Energy and Geometry Database

    

    #  Species Formula
   164 guanidinium ... methanolC2H10N3O
   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
   174 methylammonium ... water CH8NO


ΔHf: -18.5 kcal/mol,     REF: Jan Rezac and Pavel Hobza, "Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods" J. Chem. Theory Comput., 2011, 8, 141-151
  
 0SCF HTML CHARGE=1
methylammonium ... water
 H=-18.514+"methylammonium ... water separated.mop" HR=D3H4_2011 HWT=5
  C     0.72991035 +0  -0.06779154 +0   0.05709537 +0
  N    -0.75704401 +1   0.08789796 +0   0.04127277 +0
  H    -1.20081291 +0  -0.56923564 +1   0.68077065 +0
  H    -1.03350894 +0   1.02413570 +0   0.33244061 +0
  H    -1.13787931 +0  -0.08165846 +0  -0.91629350 +0
  H     1.15525561 +0   0.65732178 +0  -0.62631937 +0
  H     1.09466501 +0   0.10256021 +0   1.06298561 +0
  H     0.96927561 +0  -1.07291786 +0  -0.26848364 +0
  O    -1.62190238 +0  -0.40593841 +0  -2.51877456 +0
  H    -1.42484981 +0   0.10389066 +0  -3.31016280 +0
  H    -2.25360838 +0  -1.07052046 +0  -2.80952910 +0