Accuracy

37 Cyclopentane - Neopentane     59 37 Cyclopentane - Neopentane

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    #  Species Formula
    49 27 Benzene - Pyridine (pi - pi)C11H11N
    50 28 Benzene - Uracil (pi - pi)C10H10N2O2
    51 29 Pyridine - uracil (pi - pi)C9H9N3O2
    52 30 Benzene - EthyleneC8H10
    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 - Neopentane C10H22
    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


ΔHf: -2.4 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  37 Cyclopentane - Neopentane
 H=-2.40+"37 Cyclopentane - Neopentane (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.05363200 +0  -0.09999900 +0  -1.08575100 +0
  H     0.69147800 +0  -0.72211700 +0   0.43198300 +0
  C     0.31696300 +0   1.44700500 +0   0.41192500 +0
  H     1.03821800 +0   1.91219700 +0  -0.25728400 +0
  H     0.75564600 +0   1.46187700 +0   1.40934700 +0
  C    -1.04448300 +0   2.18774200 +0   0.41524000 +0
  H    -1.05800200 +0   3.02291500 +0  -0.28241400 +0
  H    -1.24872800 +0   2.59904800 +0   1.40324800 +0
  C    -2.09863800 +0   1.12586400 +0   0.05157200 +0
  H    -2.27348500 +0   1.12729500 +0  -1.02574200 +0
  H    -3.05665800 +0   1.30009300 +0   0.53942100 +0
  C    -1.44680400 +0  -0.19801600 +0   0.44857000 +0
  H    -1.92436300 +0  -1.06557500 +0  -0.00474400 +0
  H    -1.48594300 +0  -0.32323100 +0   1.53248300 +0
  C    -0.75007800 +0   1.11626000 +0   4.92854000 +0
  C    -0.84642200 +0   0.96417400 +0   6.44418100 +0
  H     0.14612400 +0   0.94870700 +0   6.89653800 +0
  H    -1.40534700 +0   1.79205800 +0   6.88261600 +0
  H    -1.35358700 +0   0.03550800 +0   6.70953000 +0
  C    -0.03602500 +0   2.42316500 +0   4.59291600 +0
  H     0.04549500 +0   2.55666400 +0   3.51323400 +0
  H    -0.57949700 +0   3.27785300 +0   4.99841700 +0
  H     0.97158000 +0   2.43381500 +0   5.01114800 +0
  C    -2.15509000 +0   1.13608400 +0   4.33122100 +0
  H    -2.11815800 +0   1.25327400 +0   3.24737200 +0
  H    -2.73738900 +0   1.96350800 +0   4.73956700 +0
  H    -2.68499300 +0   0.20829700 +0   4.55255000 +0
  C     0.03782200 +0  -0.05722500 +0   4.35120200 +0
  H    -0.45739800 +0  -1.00421600 +0   4.57144500 +0
  H     0.13266500 +0   0.02995700 +0   3.26806700 +0
  H     1.04254000 +0  -0.09463000 +0   4.77495000 +0