Accuracy

18 Water - Pyridine     40 18 Water - Pyridine

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

    

    #  Species Formula
    30 08 MeOH - WaterCH6O2
    31 09 MeNH2 - MeOHC2H9NO
    32 10 MeNH2 - MeNH2C2H10N2
    33 11 MeNH2 - PeptideC4H12N2O
    34 12 MeNH2 - WaterCH7NO
    35 13 Peptide - MeOHC4H11NO2
    36 14 Peptide - MeNH2C4H12N2O
    37 15 Peptide - PeptideC6H14N2O2
    38 16 Peptide - WaterC3H9NO2
    39 17 Uracil - Uracil (BP)C8H8N4O4
    40 18 Water - Pyridine C5H7NO
    41 19 MeOH - PyridineC6H9NO
    42 20 AcOH - AcOHC4H8O4
    43 21 AnNH2 - AcNH2C4H10N2O2
    44 22 AcOH - UracilC6H8N2O4
    45 23 AcNH2 - UracilC6H9N3O3
    46 24 Benzene - Benzene (pi - pi)C12H12
    47 25 Pyridine - Pyridine (pi - pi)C10H10N2
    48 26 Uracil - Uracil (pi - pi)C8H8N4O4
    49 27 Benzene - Pyridine (pi - pi)C11H11N
    50 28 Benzene - Uracil (pi - pi)C10H10N2O2


ΔHf: -6.9 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
HTML
  18 Water - Pyridine
 H=-6.86+"18 Water - Pyridine (Separated).mop" HR=CCSDT HWT=5
  O    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.31893900 +0   0.90348900 +0   0.00064300 +0
  H     0.96548000 +0   0.09986500 +0   0.00024700 +0
  N     2.91684200 +0   0.19832000 +0   0.00064600 +0
  C     3.61274900 +0   0.16434900 +0   1.14539400 +0
  H     3.02807600 +0   0.18796000 +0   2.05626200 +0
  C     5.00177200 +0   0.09916600 +0   1.19539000 +0
  H     5.50767900 +0   0.07431200 +0   2.14971900 +0
  C     5.71293500 +0   0.06604100 +0   0.00047900 +0
  H     6.79277500 +0   0.01426700 +0   0.00039800 +0
  C     5.00162700 +0   0.09910000 +0  -1.19432300 +0
  H     5.50742400 +0   0.07422700 +0  -2.14872100 +0
  C     3.61259700 +0   0.16429500 +0  -1.14417600 +0
  H     3.02782800 +0   0.18789500 +0  -2.05496900 +0