Accuracy

42 Uracil - Cyclopentane     64 42 Uracil - Cyclopentane

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    #  Species Formula
    54 32 Uracil - EthyneC6H6N2O2
    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 - Cyclopentane C9H14N2O2
    65 43 Uracil - NeopentaneC9H16N2O2
    66 44 Ethylene - PentaneC7H16
    67 45 Ethyne - PentaneC7H14
    68 46 Peptide - PentaneC8H19NO
    69 47 Benzene - Benzene (TS)C12H12
    70 48 Pyridine - Pyridine (TS)C10H10N2
    71 49 Benzene - Pyridine (TS)C11H11N
    72 50 Benzene - Ethyne (CH - pi)C8H8
    73 51 Ethyne - Ethyne (TS)C4H4
    74 52 Benzene - AcOH (OH - pi)C8H10O2


ΔHf: -4.1 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  42 Uracil - Cyclopentane
 H=-4.14+"42 Uracil - Cyclopentane (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.25465800 +0  -0.95206400 +0   0.22592200 +0
  C    -1.37478900 +0   0.27100500 +0  -0.06436200 +0
  O    -2.18938600 +0  -0.61157600 +0   0.14305500 +0
  C    -1.67245500 +0   1.65584500 +0  -0.38628600 +0
  H    -2.70209600 +0   1.96034000 +0  -0.45995100 +0
  C    -0.66385300 +0   2.52765100 +0  -0.58895500 +0
  H    -0.83417500 +0   3.56633200 +0  -0.83001000 +0
  N     0.64988900 +0   2.15068000 +0  -0.49701500 +0
  H     1.39395300 +0   2.81356800 +0  -0.63788600 +0
  C     1.05852100 +0   0.86415100 +0  -0.18760200 +0
  O     2.22656400 +0   0.54297300 +0  -0.09196700 +0
  C     0.86098300 +0  -0.01882100 +0   3.57489800 +0
  H     1.31483600 +0  -0.11087800 +0   2.58691500 +0
  H     1.40548600 +0  -0.68280200 +0   4.24409500 +0
  C     0.91529700 +0   1.44713100 +0   4.00783400 +0
  H     1.87358700 +0   1.92003000 +0   3.79710900 +0
  H     0.72718100 +0   1.52876800 +0   5.08105700 +0
  C    -0.25205500 +0   2.05994500 +0   3.23706200 +0
  H     0.02224900 +0   2.14872700 +0   2.18359100 +0
  H    -0.53646900 +0   3.05108600 +0   3.58869600 +0
  C    -1.36899900 +0   1.02237300 +0   3.40809100 +0
  H    -2.09453900 +0   1.04598700 +0   2.59671900 +0
  H    -1.91308500 +0   1.22707000 +0   4.33033900 +0
  C    -0.64596300 +0  -0.34417500 +0   3.51174800 +0
  H    -0.88862800 +0  -0.98833100 +0   2.66838800 +0
  H    -0.96106900 +0  -0.87157700 +0   4.41083400 +0