Accuracy

12 MeNH2 - Water     34 12 MeNH2 - Water

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    #  Species Formula
    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 - PeptideC4H12N2O
    34 12 MeNH2 - Water CH7NO
    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


ΔHf: -7.3 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  12 MeNH2 - Water
 H=-7.27+"12 MeNH2 - Water (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.09569700 +0  -0.96883200 +0   0.27585300 +0
  H    -0.58915000 +0   0.11343400 +0  -0.81476000 +0
  C    -0.48345500 +0   0.86807900 +0   1.08037800 +0
  H    -0.37930600 +0   1.90514500 +0   0.77252500 +0
  H    -1.52128300 +0   0.69467500 +0   1.37150800 +0
  H     0.14843100 +0   0.72839400 +0   1.95361800 +0
  O     2.62672200 +0   1.19690400 +0   0.10510100 +0
  H     1.80920500 +0   0.70063200 +0  -0.06805200 +0
  H     3.20862400 +0   0.93840600 +0  -0.61064500 +0