Accuracy

58 Pyridine - Pyridine (CH - N)     80 58 Pyridine - Pyridine (CH - N)

(Previous)     (Back)     (Next)         Geometry from the BEGDB - the Benchmark Energy and Geometry Database

    

    #  Species Formula
    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
    84 62 Pentane - AcNH2C7H17NO
    85 63 Benzene - AcOHC8H10O2
    86 64 Peptide - EthyleneC5H11NO
    87 65 Pyridine - EthyneC7H7N
    88 66 MeNH2 - PyridineC6H10N2
    89 1 Circumcoronene adenineC59H23N5
    90 2 Circumcoronene GC base pairC63H28N8O2


ΔHf: -4.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
HTML
  58 Pyridine - Pyridine (CH - N)
 H=-4.15+"58 Pyridine - Pyridine (CH - N) (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  C     0.01844600 +0  -1.34241900 +0   0.02366000 +0
  H     0.99844200 +0  -1.80562900 +0   0.03963600 +0
  C    -1.13531800 +0  -2.12305900 +0   0.02757100 +0
  H    -1.05532800 +0  -3.20062700 +0   0.04715800 +0
  C    -2.37511200 +0  -1.49338100 +0   0.00588000 +0
  H    -3.29037400 +0  -2.06912500 +0   0.00807500 +0
  C    -2.40769400 +0  -0.10302200 +0  -0.01880500 +0
  H    -3.34424300 +0   0.43606300 +0  -0.03637800 +0
  C    -1.20190300 +0   0.59259300 +0  -0.02060900 +0
  H    -1.19689900 +0   1.67561100 +0  -0.03950200 +0
  N     3.47441200 +0  -1.74007000 +0   0.03079900 +0
  C     4.67619100 +0  -2.33324600 +0   0.03287900 +0
  H     4.67096700 +0  -3.41620900 +0   0.05476800 +0
  C     5.88212800 +0  -1.63828800 +0   0.00887700 +0
  H     6.81856600 +0  -2.17782300 +0   0.01197100 +0
  C     5.84981000 +0  -0.24798400 +0  -0.01886900 +0
  H     6.76518500 +0   0.32726700 +0  -0.03805100 +0
  C     4.61012900 +0   0.38230300 +0  -0.02134600 +0
  H     4.53035700 +0   1.45986100 +0  -0.04243500 +0
  C     3.45621600 +0  -0.39770700 +0   0.00384700 +0
  H     2.47630500 +0   0.06595600 +0   0.00218400 +0