Accuracy

14 Peptide - MeNH2     36 14 Peptide - MeNH2

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    #  Species Formula
    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 - MeOHC4H11NO2
    36 14 Peptide - MeNH2 C4H12N2O
    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
    46 24 Benzene - Benzene (pi - pi)C12H12


ΔHf: -7.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  14 Peptide - MeNH2
 H=-7.45+"14 Peptide - MeNH2 (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     1.00330800 +0   0.41236800 +0  -0.07690400 +0
  H     0.05608300 +0  -1.02377100 +0   0.36419700 +0
  H    -0.57334500 +0   0.57413800 +0   0.72329600 +0
  C    -0.74194000 +0   0.00669300 +0  -1.31806300 +0
  O    -1.92227200 +0  -0.32026500 +0  -1.40079100 +0
  N    -0.01339100 +0   0.39368100 +0  -2.38979900 +0
  H     0.97267500 +0   0.60902900 +0  -2.28746300 +0
  C    -0.61923500 +0   0.40723900 +0  -3.70170600 +0
  H    -1.53636500 +0   0.99221200 +0  -3.69009800 +0
  H     0.07975900 +0   0.85058200 +0  -4.40575400 +0
  H    -0.87441900 +0  -0.59820800 +0  -4.03582300 +0
  N     3.01685100 +0   0.71789500 +0  -2.20786900 +0
  H     3.42051700 +0   1.25781500 +0  -1.45266900 +0
  H     3.43485500 +0   1.08527700 +0  -3.05351500 +0
  C     3.38915400 +0  -0.69328800 +0  -2.05411600 +0
  H     2.96286700 +0  -1.26432000 +0  -2.87549100 +0
  H     4.46455300 +0  -0.87997700 +0  -2.02833300 +0
  H     2.95468100 +0  -1.07769500 +0  -1.13428000 +0