Accuracy

36 Neopentane - Neopentane     58 36 Neopentane - Neopentane

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    #  Species Formula
    48 26 Uracil - Uracil (pi - pi)C8H8N4O4
    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 - Neopentane C10H24
    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


ΔHf: -1.8 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
HTML
  36 Neopentane - Neopentane
 H=-1.78+"36 Neopentane - Neopentane (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  C    -1.42317200 +0   0.46741800 +0   0.29404000 +0
  H    -2.15410700 +0  -0.21089300 +0  -0.14856600 +0
  H    -1.60725000 +0   0.50634200 +0   1.36862300 +0
  H    -1.59659800 +0   1.46433100 +0  -0.11380500 +0
  C     0.20831500 +0  -1.39621100 +0   0.58108200 +0
  H     1.22038200 +0  -1.75234300 +0   0.38320700 +0
  H     0.05643700 +0  -1.39613900 +0   1.66139100 +0
  H    -0.49245100 +0  -2.10807700 +0   0.14241800 +0
  C     0.99573700 +0   0.96904200 +0   0.63225300 +0
  H     2.02186200 +0   0.65604800 +0   0.43383800 +0
  H     0.86124900 +0   1.01658100 +0   1.71381400 +0
  H     0.86584100 +0   1.97563000 +0   0.23205500 +0
  C     0.21942900 +0  -0.04042700 +0  -1.50999300 +0
  H     0.07668000 +0   0.94764600 +0  -1.94979400 +0
  H     1.23116200 +0  -0.37285200 +0  -1.74656800 +0
  H    -0.48206300 +0  -0.72694300 +0  -1.98611700 +0
  C    -0.75756000 +0   0.13992100 +0   5.19959200 +0
  C     0.66525200 +0  -0.32904500 +0   4.90619300 +0
  H     0.84969100 +0  -0.36837500 +0   3.83167200 +0
  H     1.39668600 +0   0.34862700 +0   5.34892800 +0
  H     0.83751600 +0  -1.32605100 +0   5.31431300 +0
  C    -0.96395700 +0   1.53648200 +0   4.61876200 +0
  H    -1.97592000 +0   1.89346800 +0   4.81560900 +0
  H    -0.26303900 +0   2.24755400 +0   5.05848400 +0
  H    -0.81084800 +0   1.53667900 +0   3.53861900 +0
  C    -0.97785500 +0   0.18009700 +0   6.70944600 +0
  H    -1.98907100 +0   0.51437400 +0   6.94551900 +0
  H    -0.27534200 +0   0.86504600 +0   7.18628400 +0
  H    -0.83729200 +0  -0.80842300 +0   7.14889800 +0
  C    -1.75402300 +0  -0.82785700 +0   4.56644600 +0
  H    -1.62509700 +0  -1.83483200 +0   4.96602500 +0
  H    -2.77991200 +0  -0.51408400 +0   4.76483400 +0
  H    -1.61931900 +0  -0.87483100 +0   3.48486900 +0