Accuracy

47 Benzene - Benzene (TS)     69 47 Benzene - Benzene (TS)

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    #  Species Formula
    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 - 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
    76 54 Benzene - Water (OH - pi)C6H8O
    77 55 Benzene - MeOH (OH - pi)C7H10O
    78 56 Benzene - MeNH2 (NH - pi)C7H11N
    79 57 Benzene - Peptide (NH - pi)C9H13NO


ΔHf: -2.9 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  47 Benzene - Benzene (TS)
 H=-2.88+"47 Benzene - Benzene (TS) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.57401700 +0   0.90112100 +0  -0.16756800 +0
  C     0.64588800 +0  -1.23246700 +0   0.08604900 +0
  H     1.72131600 +0  -1.28772500 +0  -0.01342100 +0
  C    -0.09415900 +0  -2.39365400 +0   0.30265700 +0
  H     0.40713600 +0  -3.34911800 +0   0.37348900 +0
  C    -1.48018500 +0  -2.32275500 +0   0.43116200 +0
  H    -2.05372500 +0  -3.22451400 +0   0.59747100 +0
  C    -2.12623300 +0  -1.09043000 +0   0.34636200 +0
  H    -3.20162400 +0  -1.03461300 +0   0.44727000 +0
  C    -1.38609600 +0   0.07119500 +0   0.13161100 +0
  H    -1.88702700 +0   1.02748600 +0   0.06836800 +0
  C    -0.57109300 +0  -0.96021100 +0   3.75915500 +0
  H    -0.44896600 +0  -0.73472700 +0   2.70872800 +0
  C    -1.66217400 +0  -1.71510900 +0   4.18649100 +0
  H    -2.38267900 +0  -2.07162400 +0   3.46279700 +0
  C    -1.82287400 +0  -2.00923500 +0   5.53944100 +0
  H    -2.66998200 +0  -2.59520300 +0   5.86968900 +0
  C    -0.89099200 +0  -1.54818100 +0   6.46793500 +0
  H    -1.01488500 +0  -1.77614700 +0   7.51794300 +0
  C     0.20059300 +0  -0.79307900 +0   6.04269500 +0
  H     0.92371200 +0  -0.43524600 +0   6.76307800 +0
  C     0.35939700 +0  -0.49959400 +0   4.68920400 +0
  H     1.20665500 +0   0.08648100 +0   4.35915600 +0