Accuracy

16 Peptide - Water     38 16 Peptide - Water

(Previous)     (Back)     (Next)         Geometry from the BEGDB - the Benchmark Energy and Geometry Database

    

    #  Species Formula
    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
    37 15 Peptide - PeptideC6H14N2O2
    38 16 Peptide - Water C3H9NO2
    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
    47 25 Pyridine - Pyridine (pi - pi)C10H10N2
    48 26 Uracil - Uracil (pi - pi)C8H8N4O4


ΔHf: -5.1 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
HTML
  16 Peptide - Water
 H=-5.12+"16 Peptide - Water (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     1.05961300 +0   0.07499300 +0  -0.23068600 +0
  H    -0.22740200 +0  -1.00705400 +0   0.34178300 +0
  H    -0.24533300 +0   0.68285600 +0   0.80989700 +0
  C    -0.89064000 +0   0.31750700 +0  -1.17979900 +0
  O    -2.11302900 +0   0.28991400 +0  -1.08973500 +0
  N    -0.22912500 +0   0.62853200 +0  -2.32468800 +0
  H     0.77810400 +0   0.62936900 +0  -2.32050800 +0
  C    -0.93382900 +0   0.95503000 +0  -3.54242100 +0
  H    -1.99607700 +0   0.88188000 +0  -3.33052100 +0
  H    -0.70601000 +0   1.96789900 +0  -3.87196200 +0
  H    -0.68133100 +0   0.26060100 +0  -4.34245100 +0
  O     2.82707200 +0   0.64652900 +0  -2.43894500 +0
  H     3.39204900 +0  -0.06643000 +0  -2.74414400 +0
  H     3.40682400 +0   1.41072300 +0  -2.41504600 +0