Accuracy

41 Uracil - Pentane     63 41 Uracil - Pentane

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    #  Species Formula
    53 31 Uracil - EthyleneC6H8N2O2
    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 - Pentane C9H16N2O2
    64 42 Uracil - CyclopentaneC9H14N2O2
    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


ΔHf: -4.8 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  41 Uracil - Pentane
 H=-4.85+"41 Uracil - Pentane (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.01525600 +0  -1.00852600 +0   0.07032300 +0
  C    -1.23744700 +0   0.62000200 +0  -0.22810200 +0
  O    -2.25234200 +0  -0.04620900 +0  -0.33686900 +0
  C    -1.14888700 +0   2.06776900 +0  -0.30661700 +0
  H    -2.04767700 +0   2.63231400 +0  -0.48491400 +0
  C     0.04589200 +0   2.67447600 +0  -0.15363500 +0
  H     0.16260500 +0   3.74702900 +0  -0.20141100 +0
  N     1.19434700 +0   1.96540700 +0   0.07644500 +0
  H     2.07645500 +0   2.43151100 +0   0.21002300 +0
  C     1.23591600 +0   0.58541300 +0   0.17788600 +0
  O     2.25809200 +0  -0.03281200 +0   0.40249900 +0
  C     1.35030700 +0   3.32161500 +0   3.52231700 +0
  H     0.91945900 +0   3.63266300 +0   2.56953400 +0
  H     0.71607400 +0   3.72704800 +0   4.31056500 +0
  H     2.33318700 +0   3.78206200 +0   3.61543900 +0
  C     1.42332400 +0   1.80274400 +0   3.61183500 +0
  H     1.85370800 +0   1.51318100 +0   4.57312600 +0
  H     2.09791400 +0   1.41158300 +0   2.84671700 +0
  C     0.05853900 +0   1.14457700 +0   3.45701900 +0
  H    -0.61270500 +0   1.51345300 +0   4.23863800 +0
  H    -0.38893200 +0   1.45484200 +0   2.50711800 +0
  C     0.11482800 +0  -0.37611000 +0   3.51665400 +0
  H     0.53843300 +0  -0.67854000 +0   4.47729100 +0
  H     0.80634900 +0  -0.73798900 +0   2.75215200 +0
  C    -1.25445500 +0  -1.01798300 +0   3.33288100 +0
  H    -1.69283400 +0  -0.74452500 +0   2.37269500 +0
  H    -1.19751600 +0  -2.10475100 +0   3.37693800 +0
  H    -1.94241800 +0  -0.68963700 +0   4.11211300 +0