Accuracy

63 Benzene - AcOH     85 63 Benzene - AcOH

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    #  Species Formula
    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 - AcOH C8H10O2
    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
    93 5 Guanine trimerC15H15N15O3
    94 6 Octadecane dimerC36H76
    95 7 Phenylalanine residues trimerC33H42N6O6


ΔHf: -3.8 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  63 Benzene - AcOH
 H=-3.80+"63 Benzene - AcOH (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.69574000 +0   0.82483800 +0   0.06802800 +0
  C     0.46696700 +0  -1.28822600 +0  -0.25902200 +0
  H     1.52543500 +0  -1.46230200 +0  -0.39502700 +0
  C    -0.42996200 +0  -2.35273200 +0  -0.33559600 +0
  H    -0.06712900 +0  -3.35248100 +0  -0.53002600 +0
  C    -1.79441700 +0  -2.12869700 +0  -0.15715800 +0
  H    -2.48985000 +0  -2.95471700 +0  -0.21389700 +0
  C    -2.26167700 +0  -0.84068000 +0   0.10222900 +0
  H    -3.31848600 +0  -0.66707700 +0   0.25054700 +0
  C    -1.36453500 +0   0.22468600 +0   0.18358700 +0
  H    -1.72454500 +0   1.21867600 +0   0.40674300 +0
  C    -1.08394500 +0  -0.34070400 +0   3.98206700 +0
  O    -1.55213500 +0   0.70874300 +0   3.60280700 +0
  O    -0.68073300 +0  -1.31826700 +0   3.14278200 +0
  H    -0.84943700 +0  -0.99235300 +0   2.24137700 +0
  C    -0.87399100 +0  -0.73769100 +0   5.41347300 +0
  H    -1.18395700 +0   0.07164600 +0   6.06346200 +0
  H    -1.45007200 +0  -1.63431500 +0   5.63042400 +0
  H     0.17450700 +0  -0.97382300 +0   5.57849200 +0