Accuracy

48 Pyridine - Pyridine (TS)     70 48 Pyridine - Pyridine (TS)

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    #  Species Formula
    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 - 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


ΔHf: -3.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  48 Pyridine - Pyridine (TS)
 H=-3.54+"48 Pyridine - Pyridine (TS) (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  C    -0.67148700 +0  -1.13861600 +0  -0.22238300 +0
  H    -0.12235500 +0  -2.05515200 +0  -0.04551100 +0
  C    -1.99545400 +0  -1.18433600 +0  -0.65252700 +0
  H    -2.47996700 +0  -2.13694500 +0  -0.81272000 +0
  C    -2.66997000 +0   0.01351000 +0  -0.86704000 +0
  H    -3.69812900 +0   0.01878100 +0  -1.20147700 +0
  C    -1.98733100 +0   1.20446700 +0  -0.64018200 +0
  H    -2.46539900 +0   2.16193400 +0  -0.79046300 +0
  C    -0.66387700 +0   1.14535500 +0  -0.21032400 +0
  H    -0.10867000 +0   2.05628600 +0  -0.02374600 +0
  N    -0.87265800 +0   0.01167700 +0   5.76177600 +0
  C    -0.00199000 +0   0.00606400 +0   4.74236300 +0
  H     1.04586700 +0   0.00731300 +0   5.01666600 +0
  C    -0.37537600 +0  -0.00100400 +0   3.40053500 +0
  H     0.37208500 +0  -0.00516800 +0   2.61943500 +0
  C    -1.73142400 +0  -0.00241800 +0   3.08811900 +0
  H    -2.06115300 +0  -0.00787300 +0   2.05783800 +0
  C    -2.64952700 +0   0.00329800 +0   4.13328900 +0
  H    -3.71397800 +0   0.00244800 +0   3.94455300 +0
  C    -2.17392400 +0   0.01021500 +0   5.44224800 +0
  H    -2.86610700 +0   0.01479800 +0   6.27543900 +0