Accuracy

43 Uracil - Neopentane     65 43 Uracil - Neopentane

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    #  Species Formula
    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
    65 43 Uracil - Neopentane C9H16N2O2
    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
    75 53 Benzene - AcNH2 (NH - pi)C8H11NO


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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  43 Uracil - Neopentane
 H=-3.71+"43 Uracil - Neopentane (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.21690100 +0  -0.96058800 +0   0.22848500 +0
  C    -1.05854700 +0   0.76357700 +0  -0.51125200 +0
  O    -2.15686300 +0   0.26251000 +0  -0.68232300 +0
  C    -0.69296600 +0   2.14218800 +0  -0.78627900 +0
  H    -1.43583500 +0   2.80272300 +0  -1.19875600 +0
  C     0.55745100 +0   2.56884800 +0  -0.51538300 +0
  H     0.87575900 +0   3.58478400 +0  -0.69608300 +0
  N     1.50803900 +0   1.73751500 +0   0.01316600 +0
  H     2.42924500 +0   2.07481400 +0   0.23751200 +0
  C     1.27669200 +0   0.40773500 +0   0.32239600 +0
  O     2.11771500 +0  -0.31301100 +0   0.82267100 +0
  C    -1.24979300 +0   0.82119500 +0   3.92597300 +0
  C    -2.56653900 +0   1.56248400 +0   4.14084600 +0
  H    -3.27361100 +0   0.94427800 +0   4.69570900 +0
  H    -2.40704000 +0   2.48266800 +0   4.70503100 +0
  H    -3.02424900 +0   1.82398100 +0   3.18569200 +0
  C    -0.63435700 +0   0.46775700 +0   5.27725100 +0
  H     0.30880600 +0  -0.06461600 +0   5.14646900 +0
  H    -0.43733600 +0   1.36749900 +0   5.86205300 +0
  H    -1.30565100 +0  -0.16998000 +0   5.85398800 +0
  C    -0.28466900 +0   1.71467300 +0   3.15018400 +0
  H     0.66390200 +0   1.20207800 +0   2.97983000 +0
  H    -0.07937900 +0   2.63280900 +0   3.70361000 +0
  H    -0.70706400 +0   1.99315900 +0   2.18272000 +0
  C    -1.51111000 +0  -0.45883900 +0   3.13560800 +0
  H    -1.97484900 +0  -0.23700600 +0   2.17298400 +0
  H    -0.57853400 +0  -0.99723800 +0   2.95597200 +0
  H    -2.18161800 +0  -1.12065300 +0   3.68579300 +0