Accuracy

44 Ethylene - Pentane     66 44 Ethylene - Pentane

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    #  Species Formula
    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 - NeopentaneC9H16N2O2
    66 44 Ethylene - Pentane C7H16
    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
    76 54 Benzene - Water (OH - pi)C6H8O


ΔHf: -2.0 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  44 Ethylene - Pentane
 H=-2.01+"44 Ethylene - Pentane (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.56247200 +0  -0.51369400 +0   0.76652300 +0
  H     0.56162600 +0   0.51339700 +0  -0.76734700 +0
  C    -1.33238400 +0  -0.00083800 +0  -0.00012500 +0
  H    -1.89433200 +0  -0.51531000 +0   0.76636600 +0
  H    -1.89459400 +0   0.51183500 +0  -0.76748500 +0
  C    -3.19917000 +0  -0.57747000 +0   3.72560500 +0
  H    -3.22866300 +0  -1.19049100 +0   2.82441600 +0
  H    -3.23530400 +0  -1.25169100 +0   4.58122200 +0
  H    -4.10034100 +0   0.03354600 +0   3.74285200 +0
  C    -1.93773300 +0   0.27520500 +0   3.76142300 +0
  H    -1.93813900 +0   0.89529900 +0   4.66081700 +0
  H    -1.92934500 +0   0.96211400 +0   2.91236300 +0
  C    -0.66645900 +0  -0.56235200 +0   3.73448000 +0
  H    -0.66661300 +0  -1.24902500 +0   4.58631200 +0
  H    -0.66631800 +0  -1.18993000 +0   2.83783800 +0
  C     0.60476100 +0   0.27523400 +0   3.76188500 +0
  H     0.60503400 +0   0.89504500 +0   4.66137000 +0
  H     0.59656600 +0   0.96230900 +0   2.91297700 +0
  C     1.86621300 +0  -0.57749000 +0   3.72606100 +0
  H     1.89583600 +0  -1.19034700 +0   2.82475100 +0
  H     2.76739100 +0   0.03344600 +0   3.74363800 +0
  H     1.90213100 +0  -1.25194600 +0   4.58156600 +0