Accuracy

13 Peptide - MeOH     35 13 Peptide - MeOH

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    #  Species Formula
    25 03 Water - MeNH2CH7NO
    26 04 Water - PeptideC3H9NO2
    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 - MeOH C4H11NO2
    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 - UracilC6H9N3O3


ΔHf: -6.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  13 Peptide - MeOH
 H=-6.19+"13 Peptide - MeOH (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     1.03365100 +0   0.32845200 +0  -0.07553200 +0
  H    -0.03319100 +0  -1.00255200 +0   0.42098600 +0
  H    -0.54149600 +0   0.65637700 +0   0.67671200 +0
  C    -0.71472500 +0  -0.01382400 +0  -1.33224200 +0
  O    -1.90021900 +0  -0.31203900 +0  -1.43495600 +0
  N     0.04765300 +0   0.31214400 +0  -2.40337500 +0
  H     1.01049500 +0   0.57985900 +0  -2.27300300 +0
  C    -0.53604300 +0   0.33714800 +0  -3.72585400 +0
  H    -1.04231000 +0  -0.60330200 +0  -3.93181300 +0
  H    -1.27066500 +0   1.13571100 +0  -3.82259700 +0
  H     0.25466100 +0   0.48907000 +0  -4.45484500 +0
  O     2.98637300 +0   0.59151600 +0  -2.03799800 +0
  H     3.70722700 +0   1.21881600 +0  -1.94758300 +0
  C     3.50545700 +0  -0.71384900 +0  -1.80411600 +0
  H     2.67288500 +0  -1.40263700 +0  -1.90969300 +0
  H     4.27159600 +0  -0.98284200 +0  -2.53099700 +0
  H     3.91355400 +0  -0.81529800 +0  -0.79848200 +0