Accuracy

22 AcOH - Uracil     44 22 AcOH - Uracil

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    #  Species Formula
    34 12 MeNH2 - WaterCH7NO
    35 13 Peptide - MeOHC4H11NO2
    36 14 Peptide - MeNH2C4H12N2O
    37 15 Peptide - PeptideC6H14N2O2
    38 16 Peptide - WaterC3H9NO2
    39 17 Uracil - Uracil (BP)C8H8N4O4
    40 18 Water - PyridineC5H7NO
    41 19 MeOH - PyridineC6H9NO
    42 20 AcOH - AcOHC4H8O4
    43 21 AnNH2 - AcNH2C4H10N2O2
    44 22 AcOH - Uracil C6H8N2O4
    45 23 AcNH2 - UracilC6H9N3O3
    46 24 Benzene - Benzene (pi - pi)C12H12
    47 25 Pyridine - Pyridine (pi - pi)C10H10N2
    48 26 Uracil - Uracil (pi - pi)C8H8N4O4
    49 27 Benzene - Pyridine (pi - pi)C11H11N
    50 28 Benzene - Uracil (pi - pi)C10H10N2O2
    51 29 Pyridine - uracil (pi - pi)C9H9N3O2
    52 30 Benzene - EthyleneC8H10
    53 31 Uracil - EthyleneC6H8N2O2
    54 32 Uracil - EthyneC6H6N2O2


ΔHf: -19.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  22 AcOH - Uracil
 H=-19.49+"22 AcOH - Uracil (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  O     0.64653300 +0   1.02236800 +0   0.18637000 +0
  O     0.53552700 +0  -1.19010000 +0  -0.22555000 +0
  H     1.52693600 +0  -1.12376300 +0  -0.21968000 +0
  C    -1.49780900 +0  -0.04083000 +0   0.00219400 +0
  H    -1.89303300 +0   0.94986600 +0   0.19062300 +0
  H    -1.85064000 +0  -0.41176100 +0  -0.95716800 +0
  H    -1.83949800 +0  -0.73522200 +0   0.76607300 +0
  N     5.30231300 +0  -0.23906700 +0  -0.09228500 +0
  H     5.69551900 +0  -1.15445700 +0  -0.26400500 +0
  C     6.22384100 +0   0.80904900 +0   0.08916800 +0
  O     7.42098800 +0   0.59075300 +0   0.03628800 +0
  C     5.58477500 +0   2.08851100 +0   0.32977500 +0
  H     6.20431000 +0   2.95543600 +0   0.48125200 +0
  C     4.23769100 +0   2.16850200 +0   0.35915600 +0
  H     3.71485100 +0   3.09694800 +0   0.53445400 +0
  N     3.43396000 +0   1.07782000 +0   0.16875000 +0
  H     2.40990800 +0   1.14776700 +0   0.19254000 +0
  C     3.93389300 +0  -0.17240300 +0  -0.06542200 +0
  O     3.22186000 +0  -1.16190800 +0  -0.23889200 +0