Accuracy

26 Uracil - Uracil (pi - pi)     48 26 Uracil - Uracil (pi - pi)

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    #  Species Formula
    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
    50 28 Benzene - Uracil (pi - pi)C10H10N2O2
    51 29 Pyridine - uracil (pi - pi)C9H9N3O2
    52 30 Benzene - EthyleneC8H10
    53 31 Uracil - EthyleneC6H8N2O2
    54 32 Uracil - EthyneC6H6N2O2
    55 33 Pyridine - EthyleneC7H9N
    56 34 Pentane - PentaneC10H24
    57 35 Neopentane - PentaneC10H24
    58 36 Neopentane - NeopentaneC10H24


ΔHf: -9.8 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  26 Uracil - Uracil (pi - pi)
 H=-9.83+"26 Uracil - Uracil (pi - pi) (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.32509900 +0   0.54647700 +0   0.78873100 +0
  C    -0.06792800 +0   0.61778300 +0  -1.25528000 +0
  O    -0.45635000 +0   1.77133100 +0  -1.36060200 +0
  N     0.63451200 +0  -2.05295500 +0  -0.83269700 +0
  H     0.35037500 +0   0.15109600 +0  -3.34662000 +0
  C     0.64882600 +0  -1.53691800 +0  -2.09902200 +0
  H     0.92060600 +0  -2.23080700 +0  -2.88027000 +0
  C     0.33760100 +0  -0.24780900 +0  -2.34711200 +0
  H     0.75254300 +0  -3.04126800 +0  -0.67779600 +0
  C     0.26903400 +0  -1.32495300 +0   0.28409300 +0
  O     0.18420500 +0  -1.81156300 +0   1.39518400 +0
  N    -2.73237200 +0  -1.67579300 +0   0.00000000 +0
  H    -2.40728300 +0  -2.22226900 +0   0.78873100 +0
  C    -2.66445300 +0  -2.29357500 +0  -1.25528000 +0
  O    -2.27603200 +0  -3.44712300 +0  -1.36060200 +0
  N    -3.36689400 +0   0.37716300 +0  -0.83269700 +0
  H    -3.08275600 +0  -1.82688800 +0  -3.34662000 +0
  C    -3.38120800 +0  -0.13887400 +0  -2.09902200 +0
  H    -3.65298800 +0   0.55501500 +0  -2.88027000 +0
  C    -3.06998300 +0  -1.42798300 +0  -2.34711200 +0
  H    -3.48492500 +0   1.36547500 +0  -0.67779600 +0
  C    -3.00141600 +0  -0.35083900 +0   0.28409300 +0
  O    -2.91658700 +0   0.13577100 +0   1.39518400 +0