Accuracy

07 MeOH - Peptide     29 07 MeOH - Peptide

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    #  Species Formula
    19 19 Benzene - HCNC7H7N
    20 20 Benzene dimer T"C12H12
    21 21 Indole - benzene TC14H13N
    22 22 Phenol dimerC12H12O2
    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 - Peptide C4H11NO2
    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 - PeptideC6H14N2O2
    38 16 Peptide - WaterC3H9NO2
    39 17 Uracil - Uracil (BP)C8H8N4O4


ΔHf: -8.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  07 MeOH - Peptide
 H=-8.23+"07 MeOH - Peptide (Separated).mop" HR=CCSDT HWT=5
  O    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.91989300 +0  -0.17002100 +0   0.25844400 +0
  C    -0.81340600 +0  -0.52430000 +0   1.02695200 +0
  H    -1.84872400 +0  -0.32183600 +0   0.76380900 +0
  H    -0.69897600 +0  -1.60495500 +0   1.14094300 +0
  H    -0.61586400 +0  -0.05862400 +0   1.99705100 +0
  C     2.18225700 +0   2.12009500 +0   1.46470700 +0
  H     2.68865100 +0   3.08154400 +0   1.42983700 +0
  H     1.77171300 +0   1.97395900 +0   2.46258400 +0
  H     1.35261000 +0   2.11058200 +0   0.76320200 +0
  C     3.09788800 +0   0.96515600 +0   1.14879100 +0
  O     2.67369300 +0  -0.15475500 +0   0.86370900 +0
  N     4.42402500 +0   1.22688100 +0   1.20799000 +0
  H     4.72203700 +0   2.13730900 +0   1.50567800 +0
  C     5.40643100 +0   0.18676900 +0   0.98524700 +0
  H     5.04987300 +0  -0.46416800 +0   0.19307000 +0
  H     6.34680000 +0   0.64029300 +0   0.68673300 +0
  H     5.56594100 +0  -0.41775800 +0   1.87732200 +0