Accuracy

05_uracil_HB      5 05 Uracil HB

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    #  Species Formula
   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 dimerH4O2
     3 03 Formic acid dimerC2H4O4
     4 04 Formamide dimerC2H6N2O2
     5 05 Uracil HB C8H8N4O4
     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
    13 13 Uracil dimer stackC8H8N4O4
    14 14 Indole - benzene stackC14H13N
    15 15 Adenine - thymine stackC10H11N7O2


ΔHf: -20.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
05 Uracil HB
 H=-20.47+"05_URACIL_HB SEPARATED.MOP" HR=CCSDT HWT=5
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.23139692 +0    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.36745964 +0  123.3838489 +0    0.0000000 +0     2     1     0
  C     1.36885438 +0  122.5027645 +0  180.0000000 +0     3     2     1
  C     1.34974621 +0  122.5230776 +0    0.0000000 +0     4     3     2
  C     1.44988460 +0  119.6739851 +0    0.0000000 +0     5     4     3
  N     1.37070163 +0  122.3276125 +0  180.0000000 +0     2     1     3
  O     1.21801032 +0  126.8405422 +0  180.0000000 +0     6     5     4
  H     1.07628780 +0  121.5809574 +0  180.0000000 +0     5     4     3
  H     1.02769042 +0  116.6455181 +0    0.0000000 +0     3     2     1
  H     1.01084950 +0  115.7677430 +0    0.0000000 +0     7     2     1
  H     1.07988823 +0  114.9487591 +0 -179.9999991 +0     4     3     2
  O     1.77455655 +0  177.3262580 +0    0.0000000 +0    10     3     2
  C     1.23139692 +0  122.6443750 +0  180.0000000 +0    13    10    12
  N     1.36745964 +0  123.3838489 +0    0.0000000 +0    14    13    10
  C     1.36885438 +0  122.5027645 +0  180.0000000 +0    15    14    13
  C     1.34974621 +0  122.5230776 +0    0.0000000 +0    16    15    14
  C     1.44988460 +0  119.6739851 +0    0.0000000 +0    17    16    15
  N     1.37070163 +0  122.3276125 +0 -179.9999991 +0    14    13    10
  O     1.21801032 +0  126.8405422 +0  180.0000000 +0    18    17    16
  H     1.07628780 +0  121.5809574 +0  180.0000000 +0    17    16    15
  H     1.02769042 +0  116.6455181 +0    0.0000000 +0    15    14    13
  H     1.01084950 +0  115.7677430 +0    0.0000000 +0    19    14    13
  H     1.07988823 +0  114.9487591 +0  180.0000000 +0    16    15    14