Accuracy

32 Uracil - Ethyne     54 32 Uracil - Ethyne

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    #  Species Formula
    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 - Ethyne C6H6N2O2
    55 33 Pyridine - EthyleneC7H9N
    56 34 Pentane - PentaneC10H24
    57 35 Neopentane - PentaneC10H24
    58 36 Neopentane - NeopentaneC10H24
    59 37 Cyclopentane - NeopentaneC10H22
    60 38 Cyclopentane - CyclopentaneC10H20
    61 39 Benzene - CyclopentaneC11H16
    62 40 Benzene - NeopentaneC11H18
    63 41 Uracil - PentaneC9H16N2O2
    64 42 Uracil - CyclopentaneC9H14N2O2


ΔHf: -3.7 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  32 Uracil - Ethyne
 H=-3.74+"32 Uracil - Ethyne (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.00187200 +0  -1.00972200 +0   0.04504300 +0
  C    -1.25851600 +0   0.61284600 +0  -0.07459600 +0
  O    -2.27345300 +0  -0.05991000 +0  -0.13311300 +0
  C    -1.19291500 +0   2.06404300 +0  -0.07651900 +0
  H    -2.10890500 +0   2.62332400 +0  -0.15711200 +0
  C     0.00236400 +0   2.67941800 +0   0.02418500 +0
  H     0.10355500 +0   3.75442100 +0   0.03341000 +0
  N     1.17137000 +0   1.97558200 +0   0.12515900 +0
  H     2.05209900 +0   2.44527100 +0   0.25161000 +0
  C     1.23079100 +0   0.59418600 +0   0.16615600 +0
  O     2.27007600 +0  -0.01847400 +0   0.32516300 +0
  C     0.76329600 +0   0.77568900 +0   3.26634100 +0
  H     1.75911400 +0   0.42170300 +0   3.15212300 +0
  C    -0.38130800 +0   1.16214600 +0   3.37253300 +0
  H    -1.38619100 +0   1.49084700 +0   3.47289700 +0