Accuracy

1 Circumcoronene adenine     89 1 Circumcoronene adenine

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    #  Species Formula
    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 adenine C59H23N5
    90 2 Circumcoronene GC base pairC63H28N8O2
    91 3 Coronene dimerC48H24
    92 4 GCGC base pair stackC18H20N16O4
    93 5 Guanine trimerC15H15N15O3
    94 6 Octadecane dimerC36H76
    95 7 Phenylalanine residues trimerC33H42N6O6
    96 Water dimer Structure 1 (Non-planar open Cs)H4O2
    97 Water dimer Structure 10 (Planar Bifurcated C2v)H4O2
    98 Water dimer Structure 2 (Open Ci)H4O2
    99 Water dimer Structure 3 (Planar Open Cs)H4O2


ΔHf: -18.0 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
1 Circumcoronene adenine
 H=-17.99+"1 Circumcoronene adenine separated.mop" HR=CCSDT HWT=5
  C    -2.23000000 +0  -0.15200000 +0   2.59100000 +0
  C    -0.95000000 +0  -0.73900000 +0   2.64300000 +0
  C     0.13100000 +0   0.15300000 +0   2.66700000 +0
  C    -1.19600000 +0   1.91700000 +0   2.63900000 +0
  C     0.79100000 +0  -1.96200000 +0   2.62400000 +0
  N    -2.32800000 +0   1.19200000 +0   2.59400000 +0
  N     0.07500000 +0   1.49200000 +0   2.67400000 +0
  N    -0.52000000 +0  -2.05800000 +0   2.61600000 +0
  N     1.24800000 +0  -0.65900000 +0   2.66800000 +0
  N    -3.37800000 +0  -0.88500000 +0   2.56300000 +0
  H    -1.33500000 +0   2.99500000 +0   2.63200000 +0
  H     1.47800000 +0  -2.79600000 +0   2.58400000 +0
  H     2.20900000 +0  -0.35000000 +0   2.59700000 +0
  H    -4.21500000 +0  -0.38800000 +0   2.28500000 +0
  H    -3.31000000 +0  -1.85500000 +0   2.28300000 +0
  C     6.22000000 +0  -1.27200000 +0  -0.10300000 +0
  C     6.35600000 +0   0.08600000 +0  -0.06700000 +0
  C     5.22000000 +0   0.95600000 +0  -0.16500000 +0
  C     3.92300000 +0   0.36600000 +0  -0.30400000 +0
  C     3.78200000 +0  -1.04900000 +0  -0.35100000 +0
  C     4.93400000 +0  -1.89200000 +0  -0.24000000 +0
  C     2.49300000 +0  -1.63100000 +0  -0.48000000 +0
  C     4.77000000 +0  -3.28300000 +0  -0.26500000 +0
  C     3.50600000 +0  -3.87700000 +0  -0.38500000 +0
  C     2.34800000 +0  -3.04300000 +0  -0.50000000 +0
  C     3.32500000 +0  -5.29900000 +0  -0.39000000 +0
  C     2.08200000 +0  -5.85700000 +0  -0.47600000 +0
  C     0.90200000 +0  -5.04700000 +0  -0.56400000 +0
  C     1.05300000 +0  -3.62500000 +0  -0.57900000 +0
  C    -0.09400000 +0  -2.79400000 +0  -0.66800000 +0
  C     0.05100000 +0  -1.37600000 +0  -0.66900000 +0
  C     1.34200000 +0  -0.79500000 +0  -0.59600000 +0
  C     2.77700000 +0   1.19800000 +0  -0.41100000 +0
  C     1.48300000 +0   0.61600000 +0  -0.53900000 +0
  C     0.33500000 +0   1.44700000 +0  -0.61200000 +0
  C    -0.95400000 +0   0.86600000 +0  -0.70600000 +0
  C    -1.09800000 +0  -0.54500000 +0  -0.71400000 +0
  C    -1.38800000 +0  -3.37400000 +0  -0.69800000 +0
  C    -2.54000000 +0  -2.54100000 +0  -0.72500000 +0
  C    -2.39700000 +0  -1.12900000 +0  -0.76400000 +0
  C    -0.38400000 +0  -5.60000000 +0  -0.61300000 +0
  C    -1.53100000 +0  -4.79600000 +0  -0.66700000 +0
  C    -3.84800000 +0  -3.12200000 +0  -0.73500000 +0
  C    -4.97000000 +0  -2.28300000 +0  -0.75800000 +0
  C    -4.85000000 +0  -0.88700000 +0  -0.77600000 +0
  C    -3.54700000 +0  -0.29700000 +0  -0.76800000 +0
  C    -2.11000000 +0   1.69900000 +0  -0.71500000 +0
  C    -3.40300000 +0   1.11700000 +0  -0.76300000 +0
  C    -2.85300000 +0  -5.35000000 +0  -0.68400000 +0
  C    -3.95900000 +0  -4.55100000 +0  -0.71300000 +0
  C    -4.56100000 +0   1.95700000 +0  -0.75600000 +0
  C    -5.85300000 +0   1.33800000 +0  -0.77500000 +0
  C    -5.99200000 +0  -0.02000000 +0  -0.78200000 +0
  C    -4.39800000 +0   3.34800000 +0  -0.72300000 +0
  C    -3.13100000 +0   3.94200000 +0  -0.67800000 +0
  C    -1.96700000 +0   3.11000000 +0  -0.67600000 +0
  C    -0.67400000 +0   3.69200000 +0  -0.57900000 +0
  C     0.47800000 +0   2.86300000 +0  -0.55500000 +0
  C     1.76800000 +0   3.44300000 +0  -0.43500000 +0
  C     2.91600000 +0   2.61000000 +0  -0.34500000 +0
  C     4.21800000 +0   3.19000000 +0  -0.21500000 +0
  C     5.33700000 +0   2.35100000 +0  -0.12600000 +0
  C     4.32500000 +0   4.61900000 +0  -0.16900000 +0
  C     1.90400000 +0   4.86500000 +0  -0.36800000 +0
  C     3.22100000 +0   5.41800000 +0  -0.24300000 +0
  C    -0.52700000 +0   5.11400000 +0  -0.52100000 +0
  C     0.75600000 +0   5.66700000 +0  -0.42100000 +0
  C    -2.95300000 +0   5.36400000 +0  -0.62500000 +0
  C    -1.71000000 +0   5.92300000 +0  -0.55200000 +0
  H     7.09500000 +0  -1.91200000 +0  -0.02400000 +0
  H     7.34000000 +0   0.53500000 +0   0.03700000 +0
  H     5.64800000 +0  -3.92000000 +0  -0.18100000 +0
  H     4.20500000 +0  -5.93200000 +0  -0.31500000 +0
  H     1.96500000 +0  -6.93900000 +0  -0.47000000 +0
  H    -0.49700000 +0  -6.68200000 +0  -0.59400000 +0
  H    -5.96300000 +0  -2.72900000 +0  -0.76300000 +0
  H    -2.95900000 +0  -6.43200000 +0  -0.66600000 +0
  H    -4.95300000 +0  -4.99200000 +0  -0.72000000 +0
  H    -6.73200000 +0   1.97900000 +0  -0.77800000 +0
  H    -6.98200000 +0  -0.47000000 +0  -0.79000000 +0
  H    -5.28100000 +0   3.98400000 +0  -0.71900000 +0
  H     6.32400000 +0   2.79700000 +0  -0.02300000 +0
  H     5.31400000 +0   5.05900000 +0  -0.07000000 +0
  H     3.32400000 +0   6.50000000 +0  -0.20100000 +0
  H     0.86500000 +0   6.74900000 +0  -0.37500000 +0
  H    -3.83800000 +0   5.99500000 +0  -0.63900000 +0
  H    -1.59600000 +0   7.00400000 +0  -0.50900000 +0