Accuracy

49 Benzene - Pyridine (TS)     71 49 Benzene - Pyridine (TS)

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    #  Species Formula
    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
    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


ΔHf: -3.3 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  49 Benzene - Pyridine (TS)
 H=-3.33+"49 Benzene - Pyridine (TS) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.66131900 +0   0.84530300 +0   0.13392700 +0
  C     0.53042200 +0  -1.27537400 +0  -0.18829400 +0
  H     1.60209700 +0  -1.41939200 +0  -0.19660300 +0
  C    -0.32101900 +0  -2.36496300 +0  -0.36626300 +0
  H     0.09064000 +0  -3.35394500 +0  -0.51453200 +0
  C    -1.70280300 +0  -2.17938200 +0  -0.35307100 +0
  H    -2.36346800 +0  -3.02437700 +0  -0.49109200 +0
  C    -2.23313300 +0  -0.90428500 +0  -0.16184100 +0
  H    -3.30480500 +0  -0.76050300 +0  -0.14942300 +0
  C    -1.38170000 +0   0.18550300 +0   0.01328400 +0
  H    -1.79401100 +0   1.17488700 +0   0.15791100 +0
  N    -0.82197000 +0  -0.70589400 +0   6.07509000 +0
  C    -0.66728600 +0   0.23206700 +0   5.13021300 +0
  H    -0.52551500 +0   1.24459300 +0   5.48811500 +0
  C    -0.68149500 +0  -0.03522300 +0   3.76371300 +0
  H    -0.55125500 +0   0.76580300 +0   3.04982800 +0
  C    -0.86583300 +0  -1.34685200 +0   3.33842300 +0
  H    -0.88240000 +0  -1.58997100 +0   2.28507500 +0
  C    -1.02768200 +0  -2.33188700 +0   4.30728200 +0
  H    -1.17422500 +0  -3.36709800 +0   4.03251100 +0
  C    -0.99848000 +0  -1.96455400 +0   5.65037100 +0
  H    -1.12207600 +0  -2.71206700 +0   6.42447300 +0