Accuracy

55 Benzene - MeOH (OH - pi)     77 55 Benzene - MeOH (OH - pi)

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    #  Species Formula
    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
    85 63 Benzene - AcOHC8H10O2
    86 64 Peptide - EthyleneC5H11NO
    87 65 Pyridine - EthyneC7H7N


ΔHf: -4.7 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  55 Benzene - MeOH (OH - pi)
 H=-4.71+"55 Benzene - MeOH (OH - pi) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.67525700 +0   0.84438900 +0   0.00093300 +0
  C     0.50685900 +0  -1.29863700 +0   0.04750100 +0
  H     1.57515700 +0  -1.46045500 +0   0.08566000 +0
  C    -0.36443800 +0  -2.38726600 +0   0.05113300 +0
  H     0.02890300 +0  -3.39376800 +0   0.08926300 +0
  C    -1.74196500 +0  -2.17792900 +0   0.00749800 +0
  H    -2.41741500 +0  -3.02241500 +0   0.01134900 +0
  C    -2.24910500 +0  -0.88012500 +0  -0.03620000 +0
  H    -3.31770600 +0  -0.71752500 +0  -0.06605300 +0
  C    -1.37853400 +0   0.20905600 +0  -0.03988800 +0
  H    -1.77152100 +0   1.21583200 +0  -0.06940300 +0
  O    -0.71274000 +0  -0.72509000 +0   3.31134100 +0
  H    -0.62664000 +0  -0.67521700 +0   2.35414800 +0
  C    -1.60889100 +0  -1.78270400 +0   3.59439600 +0
  H    -1.70461100 +0  -1.83943800 +0   4.67533200 +0
  H    -2.60104000 +0  -1.61100600 +0   3.17060600 +0
  H    -1.24243000 +0  -2.74574500 +0   3.23148500 +0