Accuracy

52 Benzene - AcOH (OH - pi)     74 52 Benzene - AcOH (OH - pi)

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    #  Species Formula
    64 42 Uracil - CyclopentaneC9H14N2O2
    65 43 Uracil - NeopentaneC9H16N2O2
    66 44 Ethylene - PentaneC7H16
    67 45 Ethyne - PentaneC7H14
    68 46 Peptide - PentaneC8H19NO
    69 47 Benzene - Benzene (TS)C12H12
    70 48 Pyridine - Pyridine (TS)C10H10N2
    71 49 Benzene - Pyridine (TS)C11H11N
    72 50 Benzene - Ethyne (CH - pi)C8H8
    73 51 Ethyne - Ethyne (TS)C4H4
    74 52 Benzene - AcOH (OH - pi) C8H10O2
    75 53 Benzene - AcNH2 (NH - pi)C8H11NO
    76 54 Benzene - Water (OH - pi)C6H8O
    77 55 Benzene - MeOH (OH - pi)C7H10O
    78 56 Benzene - MeNH2 (NH - pi)C7H11N
    79 57 Benzene - Peptide (NH - pi)C9H13NO
    80 58 Pyridine - Pyridine (CH - N)C10H10N2
    81 59 Ethyne - WaterC2H4O
    82 60 Ethyne - AcOH (OH-pi)C4H6O2
    83 61 Pentane - AcOHC7H16O2
    84 62 Pentane - AcNH2C7H17NO


ΔHf: -4.4 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  52 Benzene - AcOH (OH - pi)
 H=-4.36+"52 Benzene - AcOH (OH - pi) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.63970300 +0   0.87184200 +0   0.01391700 +0
  C     0.51129000 +0  -1.24317300 +0   0.36868200 +0
  H     1.54326300 +0  -1.33430900 +0   0.67732300 +0
  C    -0.31389300 +0  -2.36650900 +0   0.35267200 +0
  H     0.08170200 +0  -3.33138400 +0   0.63894300 +0
  C    -1.64962700 +0  -2.24713300 +0  -0.02824500 +0
  H    -2.28950500 +0  -3.11891000 +0  -0.03708600 +0
  C    -2.16038300 +0  -1.00307300 +0  -0.39637800 +0
  H    -3.19603000 +0  -0.91013300 +0  -0.69378100 +0
  C    -1.33483700 +0   0.12042100 +0  -0.38328300 +0
  H    -1.73041900 +0   1.08523700 +0  -0.67029600 +0
  C    -0.18780800 +0  -1.60210100 +0   3.70854200 +0
  O     1.00768500 +0  -1.43815000 +0   3.78505800 +0
  O    -0.76731000 +0  -2.81350600 +0   3.90798000 +0
  H    -0.03285900 +0  -3.41461400 +0   4.10101800 +0
  C    -1.20969200 +0  -0.55816900 +0   3.38786100 +0
  H    -0.73139800 +0   0.41277700 +0   3.34103800 +0
  H    -1.66249200 +0  -0.79136600 +0   2.42515300 +0
  H    -1.99454300 +0  -0.56370600 +0   4.14036000 +0