Accuracy

35 Neopentane - Pentane     57 35 Neopentane - Pentane

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    #  Species Formula
    47 25 Pyridine - Pyridine (pi - pi)C10H10N2
    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 - Pentane C10H24
    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 - PentaneC7H16
    67 45 Ethyne - PentaneC7H14


ΔHf: -2.6 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  35 Neopentane - Pentane
 H=-2.61+"35 Neopentane - Pentane (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.02951300 +0  -0.56521500 +0  -0.93146200 +0
  H    -0.02366300 +0  -0.71629000 +0   0.82135200 +0
  H    -0.90584000 +0   0.60171900 +0   0.05546500 +0
  C     1.25421600 +0   0.86121000 +0   0.06871900 +0
  H     1.25228900 +0   1.44279300 +0   0.99377900 +0
  H     1.25003400 +0   1.58613100 +0  -0.74846400 +0
  C     2.53257800 +0   0.03685900 +0  -0.00231300 +0
  H     2.53820200 +0  -0.69383800 +0   0.81252500 +0
  H     2.53662200 +0  -0.54294800 +0  -0.93012600 +0
  C     3.79870600 +0   0.87997100 +0   0.06806300 +0
  H     3.79239300 +0   1.46182500 +0   0.99294000 +0
  H     3.79200800 +0   1.60463200 +0  -0.74934100 +0
  C     5.06533900 +0   0.03715000 +0  -0.00062000 +0
  H     5.10281300 +0  -0.52814200 +0  -0.93175800 +0
  H     5.96235400 +0   0.65199000 +0   0.05427200 +0
  H     5.09958100 +0  -0.67823500 +0   0.82115000 +0
  C     2.52985200 +0   0.48154600 +0   4.56000000 +0
  C     2.53092400 +0   0.34141500 +0   6.07973300 +0
  H     1.64388700 +0   0.80549100 +0   6.51310300 +0
  H     2.54017500 +0  -0.70936500 +0   6.37274300 +0
  H     3.40958400 +0   0.82108000 +0   6.51337600 +0
  C     1.29039600 +0  -0.20010600 +0   3.98610200 +0
  H     1.26709700 +0  -0.11114900 +0   2.89927300 +0
  H     1.27831100 +0  -1.26138200 +0   4.23911500 +0
  H     0.37945300 +0   0.25218600 +0   4.38118700 +0
  C     3.78245700 +0  -0.17599500 +0   3.98653000 +0
  H     3.80378400 +0  -0.08770900 +0   2.89955900 +0
  H     3.81558700 +0  -1.23655500 +0   4.24062200 +0
  H     4.68426900 +0   0.29464900 +0   4.38095100 +0
  C     2.51560400 +0   1.96133900 +0   4.18537900 +0
  H     3.39337000 +0   2.47192600 +0   4.58433400 +0
  H     2.51508000 +0   2.08779400 +0   3.10172700 +0
  H     1.62749800 +0   2.45467200 +0   4.58316700 +0