Accuracy

45 Ethyne - Pentane     67 45 Ethyne - Pentane

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    #  Species Formula
    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
    67 45 Ethyne - Pentane C7H14
    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


ΔHf: -1.8 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  45 Ethyne - Pentane
 H=-1.75+"45 Ethyne - Pentane (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -1.06185800 +0  -0.00009800 +0   0.00000700 +0
  C     1.21202800 +0  -0.00033300 +0   0.00026100 +0
  H     2.27385700 +0  -0.00101100 +0   0.00072300 +0
  C    -1.92422500 +0  -0.40333000 +0   3.62950900 +0
  H    -1.93259100 +0  -1.06528400 +0   2.76309800 +0
  H    -1.97614300 +0  -1.02959900 +0   4.52010000 +0
  H    -2.82663900 +0   0.20557400 +0   3.59674700 +0
  C    -0.66369300 +0   0.45127100 +0   3.64057800 +0
  H    -0.68034400 +0   1.12427000 +0   4.50098800 +0
  H    -0.63842600 +0   1.08548700 +0   2.75178200 +0
  C     0.60622600 +0  -0.38706000 +0   3.68103400 +0
  H     0.60622900 +0  -1.00485000 +0   4.58409500 +0
  H     0.60629300 +0  -1.07535900 +0   2.83179300 +0
  C     1.87612400 +0   0.45131600 +0   3.64066600 +0
  H     1.89275200 +0   1.12428300 +0   4.50108700 +0
  H     1.85097900 +0   1.08548800 +0   2.75186400 +0
  C     3.13664700 +0  -0.40332100 +0   3.62971900 +0
  H     3.14502700 +0  -1.06530400 +0   2.76334000 +0
  H     4.03902600 +0   0.20561100 +0   3.59699200 +0
  H     3.18846400 +0  -1.02953600 +0   4.52035200 +0