Accuracy

2 Circumcoronene GC base pair     90 2 Circumcoronene GC base pair

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    #  Species Formula
    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 pair C63H28N8O2
    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
   100 Water dimer Structure 4 (Cyclic Ci)H4O2


ΔHf: -31.3 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
2 Circumcoronene GC base pair
 H=-31.29+"2 Circumcoronene GC base pair separated.mop" HR=CCSDT HWT=5
  C    -2.99700000 +0   2.28200000 +0  -1.32100000 +0
  C    -5.08600000 +0   2.10900000 +0  -0.09000000 +0
  C    -4.42000000 +0   2.18100000 +0   1.09100000 +0
  C    -2.98800000 +0   2.28300000 +0   1.03300000 +0
  C     1.16900000 +0   2.37500000 +0   1.01800000 +0
  C     1.17400000 +0   2.41300000 +0  -1.46300000 +0
  C     3.12600000 +0   2.36500000 +0  -0.40600000 +0
  C     2.58800000 +0   2.37400000 +0   0.88800000 +0
  C     4.69800000 +0   2.28700000 +0   1.15700000 +0
  N    -4.40300000 +0   2.16600000 +0  -1.26600000 +0
  N    -2.33000000 +0   2.34200000 +0  -0.14000000 +0
  N    -2.25700000 +0   2.32100000 +0   2.15300000 +0
  N     0.53700000 +0   2.40100000 +0  -0.24200000 +0
  N     2.49800000 +0   2.38800000 +0  -1.59700000 +0
  N     3.58700000 +0   2.32600000 +0   1.84900000 +0
  N     4.48700000 +0   2.32000000 +0  -0.21400000 +0
  N     0.39600000 +0   2.47100000 +0  -2.56600000 +0
  O    -2.45400000 +0   2.31100000 +0  -2.43600000 +0
  O     0.48200000 +0   2.34000000 +0   2.05900000 +0
  H    -4.87100000 +0   2.03900000 +0  -2.15600000 +0
  H    -6.16000000 +0   1.98700000 +0  -0.15800000 +0
  H    -4.95000000 +0   2.11800000 +0   2.03200000 +0
  H    -2.70900000 +0   2.17100000 +0   3.04400000 +0
  H    -1.21200000 +0   2.33100000 +0   2.11200000 +0
  H    -0.50900000 +0   2.39000000 +0  -0.22200000 +0
  H     5.69500000 +0   2.22400000 +0   1.56900000 +0
  H     5.17900000 +0   2.21400000 +0  -0.94500000 +0
  H     0.87000000 +0   2.33000000 +0  -3.44700000 +0
  H    -0.63000000 +0   2.38300000 +0  -2.52900000 +0
  C     6.16300000 +0  -0.98100000 +0   1.03500000 +0
  C     5.79100000 +0  -0.98100000 +0   2.34900000 +0
  C     4.41200000 +0  -0.94900000 +0   2.73600000 +0
  C     3.41800000 +0  -0.94200000 +0   1.70900000 +0
  C     3.80400000 +0  -0.95400000 +0   0.34100000 +0
  C     5.18900000 +0  -0.94700000 +0  -0.01700000 +0
  C     2.81400000 +0  -0.90900000 +0  -0.67500000 +0
  C     5.54600000 +0  -0.89300000 +0  -1.37100000 +0
  C     4.58300000 +0  -0.83400000 +0  -2.38900000 +0
  C     3.19600000 +0  -0.85300000 +0  -2.04000000 +0
  C     4.93500000 +0  -0.75300000 +0  -3.77700000 +0
  C     3.98100000 +0  -0.69600000 +0  -4.75100000 +0
  C     2.58300000 +0  -0.72800000 +0  -4.43300000 +0
  C     2.20300000 +0  -0.81800000 +0  -3.05700000 +0
  C     0.82700000 +0  -0.85000000 +0  -2.70900000 +0
  C     0.44300000 +0  -0.91700000 +0  -1.33900000 +0
  C     1.43200000 +0  -0.91200000 +0  -0.32400000 +0
  C     2.04300000 +0  -0.93200000 +0   2.06100000 +0
  C     1.04900000 +0  -0.92900000 +0   1.04200000 +0
  C    -0.32500000 +0  -0.94700000 +0   1.39100000 +0
  C    -1.31500000 +0  -0.97300000 +0   0.37700000 +0
  C    -0.93200000 +0  -0.93900000 +0  -0.98800000 +0
  C    -0.16600000 +0  -0.82700000 +0  -3.72300000 +0
  C    -1.54300000 +0  -0.88100000 +0  -3.37300000 +0
  C    -1.92600000 +0  -0.95600000 +0  -2.00900000 +0
  C     1.58800000 +0  -0.68400000 +0  -5.41800000 +0
  C     0.22400000 +0  -0.73800000 +0  -5.09600000 +0
  C    -2.54600000 +0  -0.86500000 +0  -4.39200000 +0
  C    -3.89600000 +0  -0.93600000 +0  -4.02600000 +0
  C    -4.29500000 +0  -1.01700000 +0  -2.68600000 +0
  C    -3.30100000 +0  -1.01000000 +0  -1.65700000 +0
  C    -2.69600000 +0  -1.03100000 +0   0.72800000 +0
  C    -3.68500000 +0  -1.07500000 +0  -0.28900000 +0
  C    -0.80400000 +0  -0.71600000 +0  -6.09600000 +0
  C    -2.12500000 +0  -0.78000000 +0  -5.76000000 +0
  C    -5.06900000 +0  -1.14300000 +0   0.07000000 +0
  C    -6.04200000 +0  -1.16300000 +0  -0.98200000 +0
  C    -5.67300000 +0  -1.09500000 +0  -2.29700000 +0
  C    -5.42600000 +0  -1.16000000 +0   1.42500000 +0
  C    -4.46600000 +0  -1.08600000 +0   2.44400000 +0
  C    -3.07900000 +0  -1.02400000 +0   2.09500000 +0
  C    -2.08600000 +0  -0.96500000 +0   3.11200000 +0
  C    -0.71100000 +0  -0.91900000 +0   2.76200000 +0
  C     0.28100000 +0  -0.88500000 +0   3.77600000 +0
  C     1.65800000 +0  -0.88700000 +0   3.42500000 +0
  C     2.66000000 +0  -0.86900000 +0   4.44400000 +0
  C     4.01200000 +0  -0.90800000 +0   4.07700000 +0
  C     2.23800000 +0  -0.81600000 +0   5.81300000 +0
  C    -0.11100000 +0  -0.84100000 +0   5.15100000 +0
  C     0.91600000 +0  -0.79900000 +0   6.15100000 +0
  C    -2.46900000 +0  -0.91900000 +0   4.49000000 +0
  C    -1.47500000 +0  -0.85000000 +0   5.47600000 +0
  C    -4.82000000 +0  -1.04500000 +0   3.83300000 +0
  C    -3.86700000 +0  -0.95800000 +0   4.80800000 +0
  H     7.21600000 +0  -0.99900000 +0   0.76300000 +0
  H     6.54700000 +0  -0.99700000 +0   3.13100000 +0
  H     6.60100000 +0  -0.89000000 +0  -1.64100000 +0
  H     5.98900000 +0  -0.73700000 +0  -4.04100000 +0
  H     4.27000000 +0  -0.63000000 +0  -5.79800000 +0
  H     1.88100000 +0  -0.61600000 +0  -6.46400000 +0
  H    -4.65600000 +0  -0.93300000 +0  -4.80500000 +0
  H    -0.50700000 +0  -0.65000000 +0  -7.14000000 +0
  H    -2.88800000 +0  -0.76500000 +0  -6.53500000 +0
  H    -7.09400000 +0  -1.23000000 +0  -0.71200000 +0
  H    -6.43000000 +0  -1.11200000 +0  -3.07800000 +0
  H    -6.48000000 +0  -1.21000000 +0   1.69300000 +0
  H     4.77100000 +0  -0.89700000 +0   4.85600000 +0
  H     3.00200000 +0  -0.78800000 +0   6.58700000 +0
  H     0.61800000 +0  -0.75800000 +0   7.19600000 +0
  H    -1.76900000 +0  -0.81500000 +0   6.52300000 +0
  H    -5.87300000 +0  -1.08700000 +0   4.09900000 +0
  H    -4.15800000 +0  -0.92600000 +0   5.85600000 +0