Accuracy

51 Ethyne - Ethyne (TS)     73 51 Ethyne - Ethyne (TS)

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    #  Species Formula
    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
    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
    78 56 Benzene - MeNH2 (NH - pi)C7H11N
    79 57 Benzene - Peptide (NH - pi)C9H13NO
    80 58 Pyridine - Pyridine (CH - N)C10H10N2
    81 59 Ethyne - WaterC2H4O
    82 60 Ethyne - AcOH (OH-pi)C4H6O2
    83 61 Pentane - AcOHC7H16O2


ΔHf: -1.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  51 Ethyne - Ethyne (TS)
 H=-1.52+"51 Ethyne - Ethyne (TS) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -1.06201500 +0   0.00004300 +0  -0.00592100 +0
  C     1.21182900 +0  -0.00009400 +0   0.00322900 +0
  H     2.27385500 +0  -0.00022300 +0   0.00303300 +0
  C     0.59436000 +0   0.12890700 +0   3.75787700 +0
  H     0.59775400 +0   0.09517200 +0   2.69458000 +0
  C     0.59042400 +0   0.16719700 +0   4.96934200 +0
  H     0.58715700 +0   0.20057300 +0   6.03025400 +0