Accuracy

16_Ethylene_acetylene     16 16 Ethylene - acetylene

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    #  Species Formula
     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
    16 16 Ethylene - acetylene C4H6
    17 17 Benzene - waterC6H8O
    18 18 Benzene - ammoniaC6H9N
    19 19 Benzene - HCNC7H7N
    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


ΔHf: -1.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
16 Ethylene - acetylene
 H=-1.53+"16_ETHYLENE_ACETYLENE_WELL_SEPARATED" HR=CCSDT HWT=5
  C     0.00000000 +0  -0.66757800 +0  -2.12465900 +0
  C     0.00000000 +0   0.66757800 +0  -2.12465900 +0
  H     0.92362100 +0  -1.23225300 +0  -2.12618500 +0
  H    -0.92362100 +0  -1.23225300 +0  -2.12618500 +0
  H    -0.92362100 +0   1.23225300 +0  -2.12618500 +0
  H     0.92362100 +0   1.23225300 +0  -2.12618500 +0
  C     0.00000000 +0   0.00000000 +0   2.90050300 +0
  C     0.00000000 +0   0.00000000 +0   1.69324000 +0
  H     0.00000000 +0   0.00000000 +0   0.62735200 +0
  H     0.00000000 +0   0.00000000 +0   3.96392900 +0