Accuracy

34 Pentane - Pentane     56 34 Pentane - Pentane

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    #  Species Formula
    46 24 Benzene - Benzene (pi - pi)C12H12
    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 - Pentane C10H24
    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 - PentaneC7H16


ΔHf: -3.8 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  34 Pentane - Pentane
 H=-3.78+"34 Pentane - Pentane (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.03032800 +0  -0.68220300 +0  -0.84957200 +0
  H    -0.03367900 +0  -0.60099700 +0   0.90858300 +0
  H    -0.90112700 +0   0.61083600 +0  -0.02904500 +0
  C     1.26141400 +0   0.85253400 +0  -0.03879400 +0
  H     1.26227300 +0   1.55144500 +0   0.80117000 +0
  H     1.26666600 +0   1.46277500 +0  -0.94497600 +0
  C     2.53316400 +0   0.01646100 +0   0.00645400 +0
  H     2.53314000 +0  -0.59235100 +0   0.91548800 +0
  H     2.53293400 +0  -0.68583500 +0  -0.83255300 +0
  C     3.80519400 +0   0.85226100 +0  -0.03908800 +0
  H     3.80427100 +0   1.55151200 +0   0.80055600 +0
  H     3.79993500 +0   1.46206100 +0  -0.94553600 +0
  C     5.06670300 +0  -0.00006300 +0   0.00013100 +0
  H     5.09721800 +0  -0.68289500 +0  -0.84892700 +0
  H     5.96760800 +0   0.61113300 +0  -0.02955000 +0
  H     5.10085700 +0  -0.60033000 +0   0.90918000 +0
  C     5.06685600 +0   0.58990000 +0   3.79995100 +0
  H     5.10144100 +0   1.18970700 +0   2.89062500 +0
  H     5.09736000 +0   1.27310700 +0   4.64869600 +0
  H     5.96753700 +0  -0.02159700 +0   3.83016000 +0
  C     3.80503000 +0  -0.26198700 +0   3.83925500 +0
  H     3.79958600 +0  -0.87171500 +0   4.74575200 +0
  H     3.80390000 +0  -0.96134100 +0   2.99967400 +0
  C     2.53325500 +0   0.57411200 +0   3.79363900 +0
  H     2.53310000 +0   1.27642200 +0   4.63262300 +0
  H     2.53333200 +0   1.18288900 +0   2.88456900 +0
  C     1.26149400 +0  -0.26203000 +0   3.83891000 +0
  H     1.26687600 +0  -0.87213900 +0   4.74516000 +0
  H     1.26260100 +0  -0.96105300 +0   2.99904700 +0
  C    -0.00022500 +0   0.59001600 +0   3.79993300 +0
  H    -0.03441800 +0   1.19055000 +0   2.89105600 +0
  H    -0.90102700 +0  -0.02128200 +0   3.82944600 +0
  H    -0.03076500 +0   1.27260300 +0   4.64919400 +0