Accuracy

19_benzene_HCN     19 19 Benzene - HCN

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    #  Species Formula
     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
    17 17 Benzene - waterC6H8O
    18 18 Benzene - ammoniaC6H9N
    19 19 Benzene - HCN C7H7N
    20 20 Benzene dimer T"C12H12
    21 21 Indole - benzene TC14H13N
    22 22 Phenol dimerC12H12O2
    23 01 Water - WaterH4O2
    24 02 Water - MethanolCH6O2
    25 03 Water - MeNH2CH7NO
    26 04 Water - PeptideC3H9NO2
    27 05 MeOH - MeOHC2H8O2
    28 06 MeOH - MeNH2C2H9NO
    29 07 MeOH - PeptideC4H11NO2


ΔHf: -4.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
19 Benzene - HCN
 H=-4.46+"19_BENZENE_HCN_WELL_SEPARATED" HR=CCSDT HWT=20
  C    -0.70977400 +0  -0.99042300 +0   1.20770200 +0
  C    -1.40653400 +0  -0.96535300 +0   0.00000000 +0
  C    -0.70977400 +0  -0.99042300 +0  -1.20770200 +0
  C     0.68396500 +0  -1.04051000 +0  -1.20786500 +0
  C     1.38097800 +0  -1.06555200 +0   0.00000000 +0
  C     0.68396500 +0  -1.04051000 +0   1.20786500 +0
  H    -1.24994800 +0  -0.96862800 +0   2.14405100 +0
  H    -2.48692000 +0  -0.92370600 +0   0.00000000 +0
  H    -1.24994800 +0  -0.96862800 +0  -2.14405100 +0
  H     1.22428800 +0  -1.05807500 +0  -2.14425600 +0
  H     2.46158900 +0  -1.10298200 +0   0.00000000 +0
  H     1.22428800 +0  -1.05807500 +0   2.14425600 +0
  N    -0.00341200 +0   3.53539300 +0   0.00000000 +0
  C     0.07519600 +0   2.37070400 +0   0.00000000 +0
  H     0.14762900 +0   1.30528500 +0   0.00000000 +0