Accuracy

23 AcNH2 - Uracil     45 23 AcNH2 - Uracil

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    #  Species Formula
    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 - UracilC6H8N2O4
    45 23 AcNH2 - Uracil C6H9N3O3
    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
    55 33 Pyridine - EthyleneC7H9N


ΔHf: -19.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  23 AcNH2 - Uracil
 H=-19.19+"23 AcNH2 - Uracil (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  O     0.66144000 +0   1.03037700 +0   0.16724100 +0
  N     0.56213600 +0  -1.20775000 +0  -0.17265700 +0
  H     1.57656400 +0  -1.30219900 +0  -0.16670300 +0
  H    -0.01149700 +0  -2.01796300 +0  -0.30505900 +0
  C    -1.50552800 +0   0.05511900 +0  -0.01426300 +0
  H    -1.84525800 +0   0.43496600 +0   0.94612600 +0
  H    -1.96939800 +0  -0.90877400 +0  -0.20458700 +0
  H    -1.81727100 +0   0.76385100 +0  -0.77697300 +0
  N     5.42793000 +0  -0.09421000 +0   0.02208200 +0
  H     5.91795900 +0  -0.97016800 +0  -0.09585600 +0
  C     6.23155600 +0   1.04863500 +0   0.17256400 +0
  O     7.44711800 +0   0.95301200 +0   0.15737900 +0
  C     5.45896400 +0   2.26395100 +0   0.33570800 +0
  H     5.98072700 +0   3.19714400 +0   0.45874300 +0
  C     4.10980300 +0   2.20227500 +0   0.33003100 +0
  H     3.48939900 +0   3.07863600 +0   0.44770800 +0
  N     3.42472100 +0   1.02999400 +0   0.17546500 +0
  H     2.39193000 +0   1.02093300 +0   0.17462800 +0
  C     4.05561100 +0  -0.17447600 +0   0.01320500 +0
  O     3.45842200 +0  -1.23839100 +0  -0.12860200 +0