Accuracy

50 Benzene - Ethyne (CH - pi)     72 50 Benzene - Ethyne (CH - pi)

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    #  Species Formula
    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
    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


ΔHf: -2.9 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  50 Benzene - Ethyne (CH - pi)
 H=-2.87+"50 Benzene - Ethyne (CH - pi) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.64883100 +0   0.86482500 +0  -0.01630300 +0
  C     0.54756600 +0  -1.28182100 +0   0.02904900 +0
  H     1.62106200 +0  -1.41114400 +0   0.03505200 +0
  C    -0.28914300 +0  -2.39670300 +0   0.05592300 +0
  H     0.13529600 +0  -3.39083500 +0   0.08286900 +0
  C    -1.67328900 +0  -2.22986000 +0   0.05355500 +0
  H    -2.32217600 +0  -3.09442400 +0   0.07869000 +0
  C    -2.22078500 +0  -0.94800600 +0   0.02459700 +0
  H    -3.29426700 +0  -0.81839700 +0   0.02753300 +0
  C    -1.38412000 +0   0.16689200 +0  -0.00203100 +0
  H    -1.80876300 +0   1.16114500 +0  -0.01984700 +0
  C    -0.83076700 +0  -1.03970600 +0   3.54844400 +0
  H    -0.83377600 +0  -1.05726100 +0   2.48436800 +0
  C    -0.82710700 +0  -1.02012500 +0   4.76081900 +0
  H    -0.82399400 +0  -1.00295200 +0   5.82201700 +0