Accuracy

11 MeNH2 - Peptide     33 11 MeNH2 - Peptide

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    #  Species Formula
    23 01 Water - WaterH4O2
    24 02 Water - MethanolCH6O2
    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 - Peptide C4H12N2O
    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


ΔHf: -5.4 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  11 MeNH2 - Peptide
 H=-5.42+"11 MeNH2 - Peptide (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.70057600 +0  -0.25296100 +0  -0.68871300 +0
  H    -0.89155400 +0  -0.28745700 +0  -0.38152800 +0
  C     0.26418400 +0  -0.74866200 +0   1.22769400 +0
  H    -0.48745200 +0  -0.50010200 +0   1.97486100 +0
  H     0.28167400 +0  -1.83666400 +0   1.11374800 +0
  H     1.23015600 +0  -0.44586300 +0   1.62914400 +0
  C     2.82658900 +0   1.87572800 +0  -0.25042500 +0
  H     2.95120800 +0   2.28690500 +0  -1.24947000 +0
  H     3.33316100 +0   2.51672000 +0   0.46735900 +0
  H     1.76017800 +0   1.84919800 +0  -0.03200400 +0
  C     3.33858100 +0   0.45793000 +0  -0.24813100 +0
  O     2.87860100 +0  -0.40780600 +0  -0.98730600 +0
  N     4.32506400 +0   0.18489800 +0   0.64419900 +0
  H     4.72482500 +0   0.93983100 +0   1.16955200 +0
  C     4.91351000 +0  -1.13469300 +0   0.72169900 +0
  H     4.12533300 +0  -1.87602300 +0   0.62867800 +0
  H     5.63476900 +0  -1.30668800 +0  -0.07684500 +0
  H     5.40816300 +0  -1.25056100 +0   1.68163900 +0