Accuracy

04 Water - Peptide     26 04 Water - Peptide

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    #  Species Formula
    16 16 Ethylene - acetyleneC4H6
    17 17 Benzene - waterC6H8O
    18 18 Benzene - ammoniaC6H9N
    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 - Peptide C3H9NO2
    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 - MeNH2C4H12N2O


ΔHf: -8.1 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  04 Water - Peptide
 H=-8.10+"04 Water - Peptide (Separated).mop" HR=CCSDT HWT=5
  O    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.51945300 +0   0.79853100 +0   0.10157800 +0
  H     0.91691200 +0   0.31623400 +0   0.01444000 +0
  C     2.58971300 +0  -1.86068500 +0  -0.30638400 +0
  H     3.23967600 +0  -2.72179600 +0  -0.43930000 +0
  H     1.90873700 +0  -1.78321200 +0  -1.15025000 +0
  H     1.97669600 +0  -1.99948000 +0   0.58062400 +0
  C     3.34444500 +0  -0.56267200 +0  -0.17379100 +0
  O     2.76773000 +0   0.51262300 +0  -0.01720200 +0
  N     4.69507900 +0  -0.66017400 +0  -0.23840900 +0
  H     5.09603000 +0  -1.57070800 +0  -0.36792400 +0
  C     5.56332000 +0   0.49179600 +0  -0.12896600 +0
  H     4.92682600 +0   1.36009700 +0   0.00581900 +0
  H     6.22891000 +0   0.40034100 +0   0.72712700 +0
  H     6.15778600 +0   0.62121700 +0  -1.03122500 +0