Accuracy

60 Ethyne - AcOH (OH-pi)     82 60 Ethyne - AcOH (OH-pi)

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    #  Species Formula
    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
    88 66 MeNH2 - PyridineC6H10N2
    89 1 Circumcoronene adenineC59H23N5
    90 2 Circumcoronene GC base pairC63H28N8O2
    91 3 Coronene dimerC48H24
    92 4 GCGC base pair stackC18H20N16O4


ΔHf: -4.9 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  60 Ethyne - AcOH (OH-pi)
 H=-4.87+"60 Ethyne - AcOH (OH-pi) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.71793800 +0   0.63393300 +0  -0.46360700 +0
  C    -0.77572300 +0  -0.75282800 +0   0.55057600 +0
  H    -1.47015000 +0  -1.40157000 +0   1.02498100 +0
  C     3.44500300 +0  -0.86893400 +0   0.63653800 +0
  O     3.19082400 +0   0.08716800 +0  -0.06230000 +0
  O     2.49709800 +0  -1.64327500 +0   1.20422500 +0
  H     1.63609900 +0  -1.27597600 +0   0.93645300 +0
  C     4.82063800 +0  -1.35038400 +0   0.98668900 +0
  H     5.55902400 +0  -0.71283400 +0   0.51583900 +0
  H     4.94684800 +0  -1.33853000 +0   2.06672400 +0
  H     4.94291500 +0  -2.37822900 +0   0.65345500 +0