Accuracy

17 Uracil - Uracil (BP)     39 17 Uracil - Uracil (BP)

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    #  Species Formula
    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 - 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
    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
    49 27 Benzene - Pyridine (pi - pi)C11H11N


ΔHf: -17.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  17 Uracil - Uracil (BP)
 H=-17.18+"17 Uracil - Uracil (BP) (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     1.02841200 +0   0.05123600 +0   0.00070800 +0
  C    -0.56683600 +0  -1.26319500 +0   0.00058700 +0
  O     0.13589000 +0  -2.27628600 +0   0.00171900 +0
  C    -2.01363300 +0  -1.28510000 +0  -0.00043600 +0
  H    -2.51960100 +0  -2.23460300 +0  -0.00008200 +0
  C    -2.69203100 +0  -0.11867700 +0  -0.00183800 +0
  H    -3.77090800 +0  -0.07198400 +0  -0.00266000 +0
  N    -2.04484800 +0   1.08264100 +0  -0.00233300 +0
  H    -2.55384900 +0   1.95110900 +0  -0.00340100 +0
  C    -0.66149000 +0   1.21425200 +0  -0.00144000 +0
  O    -0.10985500 +0   2.29426700 +0  -0.00191600 +0
  N     4.87381800 +0  -1.10847200 +0  -0.00041600 +0
  H     5.32106200 +0  -0.20189900 +0  -0.00002900 +0
  C     5.72986600 +0  -2.22309000 +0  -0.00191600 +0
  O     6.93931800 +0  -2.07138500 +0  -0.00266500 +0
  C     5.01564800 +0  -3.48526300 +0  -0.00242000 +0
  H     5.58223200 +0  -4.40029400 +0  -0.00355900 +0
  C     3.66547900 +0  -3.48908100 +0  -0.00146000 +0
  H     3.08851600 +0  -4.40204600 +0  -0.00177900 +0
  N     2.92748700 +0  -2.33820000 +0  -0.00000900 +0
  H     1.90115100 +0  -2.35964300 +0   0.00066800 +0
  C     3.50025800 +0  -1.09353500 +0   0.00054100 +0
  O     2.84993700 +0  -0.05231700 +0   0.00177800 +0