Accuracy

15 Peptide - Peptide     37 15 Peptide - Peptide

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    #  Species Formula
    27 05 MeOH - MeOHC2H8O2
    28 06 MeOH - MeNH2C2H9NO
    29 07 MeOH - PeptideC4H11NO2
    30 08 MeOH - WaterCH6O2
    31 09 MeNH2 - MeOHC2H9NO
    32 10 MeNH2 - MeNH2C2H10N2
    33 11 MeNH2 - PeptideC4H12N2O
    34 12 MeNH2 - WaterCH7NO
    35 13 Peptide - MeOHC4H11NO2
    36 14 Peptide - MeNH2C4H12N2O
    37 15 Peptide - Peptide C6H14N2O2
    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 - UracilC6H9N3O3
    46 24 Benzene - Benzene (pi - pi)C12H12
    47 25 Pyridine - Pyridine (pi - pi)C10H10N2


ΔHf: -8.6 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  15 Peptide - Peptide
 H=-8.63+"15 Peptide - Peptide (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.48180300 +0   0.68627600 +0   0.69199000 +0
  H     1.05105500 +0   0.26030600 +0  -0.09905100 +0
  H    -0.09256400 +0  -1.00097700 +0   0.41715500 +0
  C    -0.74705300 +0   0.04575100 +0  -1.31506900 +0
  O    -1.95895700 +0  -0.13785100 +0  -1.37253800 +0
  N     0.03143600 +0   0.29654500 +0  -2.39710700 +0
  H     1.02816800 +0   0.41319200 +0  -2.26529100 +0
  C    -0.52556200 +0   0.38042200 +0  -3.72685200 +0
  H    -1.59053100 +0   0.18412700 +0  -3.64776200 +0
  H    -0.37630900 +0   1.37056800 +0  -4.15542800 +0
  H    -0.07513500 +0  -0.35737100 +0  -4.39025700 +0
  C     2.74326800 +0  -2.06107000 +0  -1.72048600 +0
  H     3.30149300 +0  -2.97107300 +0  -1.92639400 +0
  H     1.81457600 +0  -2.06759900 +0  -2.28481200 +0
  H     2.48404900 +0  -2.03762300 +0  -0.66354500 +0
  C     3.51090400 +0  -0.80665800 +0  -2.05672300 +0
  O     2.96571700 +0   0.29477900 +0  -2.11369600 +0
  N     4.83766200 +0  -0.97547200 +0  -2.27047100 +0
  H     5.21398300 +0  -1.90271700 +0  -2.19371400 +0
  C     5.72490000 +0   0.13099400 +0  -2.55942000 +0
  H     5.11070800 +0   1.02180400 +0  -2.63924300 +0
  H     6.45231500 +0   0.27046000 +0  -1.76201600 +0
  H     6.24989100 +0  -0.02898700 +0  -3.49856200 +0