Accuracy

06_pyridoxine_aminopyridine      6 06 Pyridoxine - aminopyridine

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    #  Species Formula
   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 HBC8H8N4O4
     6 06 Pyridoxine - aminopyridine C10H11N3O
     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
    16 16 Ethylene - acetyleneC4H6


ΔHf: -16.7 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
06 Pyridoxine - aminopyridine
 H=-16.71+"06_PYRIDOXINE_AMINOPYRIDINE SEPARATED.MOP" HR=CCSDT HWT=10
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.28395275 +0    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.72154279 +0   91.8457104 +0    0.0000000 +0     2     1     0
  C     1.41424378 +0   60.3930416 +0  179.5102776 +0     3     2     1
  C     1.35430695 +0  152.8036906 +0    0.9657752 +0     2     1     3
  C     1.24024135 +0   31.5642706 +0    0.1759050 +0     1     2     3
  C     1.36903866 +0   60.5165314 +0   -0.2987594 +0     3     2     1
  H     1.08207630 +0  179.8944316 +0  -46.6240522 +0     3     2     1
  H     1.07768443 +0  122.0453487 +0  179.9873395 +0     4     3     2
  H     1.08050702 +0  115.7965138 +0  178.8082754 +0     5     2     1
  H     1.07966143 +0  121.6256561 +0 -179.9575851 +0     7     3     2
  H     1.03780020 +0   88.0556486 +0 -179.7117733 +0     2     1     3
  N     1.85943709 +0  179.7433622 +0  156.1868520 +0    12     2     1
  H     1.87388184 +0   89.7050758 +0 -164.3852125 +0     1     2     3
  C     2.39997912 +0  150.4094850 +0  -19.3245903 +0    13    12     1
  C     1.38084963 +0   90.8266753 +0  179.9671932 +0    15    13    12
  C     1.39653613 +0  119.2923653 +0   -0.0361791 +0    16    15    13
  C     1.34312778 +0  121.3809177 +0  160.5442731 +0    13    12     1
  H     1.08141465 +0  148.2598244 +0   -0.2323307 +0    15    13    12
  H     1.08146282 +0  119.9705625 +0 -179.9200349 +0    16    15    13
  H     1.07921512 +0  121.8342795 +0 -179.8226669 +0    17    16    15
  H     1.08376755 +0  115.5860022 +0   -0.2461785 +0    18    13    12
  N     1.02136044 +0  178.7295740 +0   48.8587127 +0    14     1     2
  H     1.00469682 +0  115.0866490 +0 -166.5971172 +0    23    14    12
  C     1.34512349 +0  120.2974387 +0  -19.3189582 +0    13    12     1