Accuracy

5 Guanine trimer     93 5 Guanine trimer

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    #  Species Formula
    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
    91 3 Coronene dimerC48H24
    92 4 GCGC base pair stackC18H20N16O4
    93 5 Guanine trimer C15H15N15O3
    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
   100 Water dimer Structure 4 (Cyclic Ci)H4O2
   101 Water dimer Structure 5 (Cyclic C2)H4O2
   102 Water dimer Structure 6 (Cyclic C2h)H4O2
   103 Water dimer Structure 7 (Triply Hydrogen Bonded Cs)H4O2


ΔHf: -2.1 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
5 Guanine trimer
 H=-2.1+"5 Guanine trimer separated.mop" HR=CCSDT HWT=5
  N     6.39200000 +0   8.21500000 +0  35.83000000 +0
  C     7.16600000 +0   7.12400000 +0  35.51900000 +0
  N     6.95200000 +0   6.08400000 +0  36.26600000 +0
  C     5.94400000 +0   6.48800000 +0  37.13700000 +0
  C     5.33800000 +0   5.82200000 +0  38.20400000 +0
  O     5.49200000 +0   4.68800000 +0  38.60700000 +0
  N     4.39500000 +0   6.66100000 +0  38.87100000 +0
  C     4.08000000 +0   7.95800000 +0  38.55900000 +0
  N     3.19600000 +0   8.62400000 +0  39.32200000 +0
  N     4.63200000 +0   8.59200000 +0  37.52600000 +0
  C     5.58100000 +0   7.80300000 +0  36.88200000 +0
  H     6.36000000 +0   9.11500000 +0  35.37000000 +0
  H     3.90500000 +0   6.20100000 +0  39.66300000 +0
  H     7.89400000 +0   7.17000000 +0  34.71900000 +0
  H     2.99800000 +0   9.57600000 +0  39.05500000 +0
  H     2.76900000 +0   8.21300000 +0  40.15900000 +0
  N     6.66500000 +0   8.85300000 +0  40.55300000 +0
  C     7.63500000 +0   8.23800000 +0  39.87900000 +0
  N     7.80700000 +0   6.98200000 +0  40.23200000 +0
  C     6.86500000 +0   6.76600000 +0  41.22300000 +0
  C     6.57100000 +0   5.61200000 +0  41.96300000 +0
  O     7.10300000 +0   4.48500000 +0  41.89700000 +0
  N     5.52200000 +0   5.85900000 +0  42.88200000 +0
  C     4.90700000 +0   7.08800000 +0  43.07500000 +0
  N     4.06700000 +0   7.17600000 +0  44.05300000 +0
  N     5.15100000 +0   8.14800000 +0  42.35400000 +0
  C     6.15900000 +0   7.91300000 +0  41.45100000 +0
  H     6.29200000 +0   9.78200000 +0  40.41000000 +0
  H     5.26500000 +0   5.06900000 +0  43.49500000 +0
  H     8.20200000 +0   8.73300000 +0  39.10200000 +0
  H     3.86200000 +0   6.41300000 +0  44.70100000 +0
  H     3.57600000 +0   8.05100000 +0  44.16100000 +0
  N     6.80700000 +0   8.07600000 +0  45.80300000 +0
  C     7.70100000 +0   8.11900000 +0  44.79100000 +0
  N     8.17000000 +0   6.96000000 +0  44.52200000 +0
  C     7.59700000 +0   6.10300000 +0  45.43100000 +0
  C     7.78100000 +0   4.66500000 +0  45.63800000 +0
  O     8.50600000 +0   3.87000000 +0  44.93600000 +0
  N     7.04200000 +0   4.20000000 +0  46.73300000 +0
  C     6.20300000 +0   5.00300000 +0  47.48400000 +0
  N     5.59300000 +0   4.38300000 +0  48.50400000 +0
  N     6.02000000 +0   6.30300000 +0  47.24600000 +0
  C     6.75400000 +0   6.77000000 +0  46.22600000 +0
  H     6.27100000 +0   8.83900000 +0  46.19500000 +0
  H     7.06700000 +0   3.17700000 +0  46.90900000 +0
  H     7.92500000 +0   9.03300000 +0  44.25700000 +0
  H     5.65400000 +0   3.37100000 +0  48.66400000 +0
  H     4.91600000 +0   4.92500000 +0  49.02000000 +0