Accuracy

methylammonium ... formaldehyde    171 methylammonium ... formaldehyde

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

    

    #  Species Formula
   161 acetate ... methylamineC3H8NO2
   162 acetate ... waterC2H5O3
   163 guanidinium ... formaldehydeC2H8N3O
   164 guanidinium ... methanolC2H10N3O
   165 guanidinium ... methylamineC2H11N4
   166 guanidinium ... waterCH8N3O
   167 imidazolium ... formaldehydeC4H7N2O
   168 imidazolium ... methanolC4H9N2O
   169 imidazolium ... methylamineC4H10N3
   170 imidazolium ... waterC3H7N2O
   171 methylammonium ... formaldehyde C2H8NO
   172 methylammonium ... methanolC2H10NO
   173 methylammonium ... methylamineC2H11N2
   174 methylammonium ... waterCH8NO
   175 rep739sys001g03pt100abH4
   176 rep739sys001g05pt100abC2H4
   177 rep739sys001g06pt100abC4H4
   178 rep739sys001g08pt100abH3F
   179 rep739sys001g09pt100abC2H3F
   180 rep739sys001g10pt100abH2F2
   181 rep739sys001g12pt100abCH6


ΔHf: -19.1 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 ... formaldehyde
 H=-19.096+"methylammonium ... formaldehyde separated.mop" HR=D3H4_2011 HWT=5
  C     0.68736458 +0  -0.17770540 +0   0.32286977 +0
  N    -0.73502164 +1   0.20118534 +0   0.05569001 +0
  H    -1.38011891 +0  -0.45257011 +1   0.49618190 +0
  H    -0.94534277 +0   1.12872870 +0   0.42015762 +0
  H    -0.91468968 +0   0.19914017 +0  -0.96898712 +0
  H     0.85665516 +0  -1.16407248 +0  -0.09148474 +0
  H     1.32695237 +0   0.54586603 +0  -0.16773495 +0
  H     0.85967672 +0  -0.17682630 +0   1.39247346 +0
  O    -0.68838755 +0  -0.00682796 +0  -2.67120570 +0
  C    -1.15154397 +0   0.10857322 +0  -3.79371560 +0
  H    -0.57090547 +0  -0.19290516 +0  -4.66988356 +0
  H    -2.15431148 +0   0.51429433 +0  -3.96247478 +0