Accuracy

4 GCGC base pair stack     92 4 GCGC base pair stack

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    #  Species Formula
    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
    91 3 Coronene dimerC48H24
    92 4 GCGC base pair stack C18H20N16O4
    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
   101 Water dimer Structure 5 (Cyclic C2)H4O2
   102 Water dimer Structure 6 (Cyclic C2h)H4O2


ΔHf: -15.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
4 GCGC base pair stack
 H=-15.48+"4 GCGC base pair stack separated.mop" HR=CCSDT HWT=5
  C    -1.59822800 +0  -2.94903600 +0   3.25000000 +0
  C    -4.00054000 +0  -2.90652700 +0   3.25000000 +0
  C    -4.01072800 +0  -1.56986600 +0   3.25000000 +0
  C    -2.71929800 +0  -0.91871800 +0   3.25000000 +0
  N    -2.83089900 +0  -3.58683600 +0   3.25000000 +0
  N    -1.59492600 +0  -1.59986600 +0   3.25000000 +0
  N    -2.65319900 +0   0.40242800 +0   3.25000000 +0
  O    -0.59807100 +0  -3.62952300 +0   3.25000000 +0
  H    -2.80664100 +0  -4.58103900 +0   3.25000000 +0
  H    -4.89729200 +0  -3.49719000 +0   3.25000000 +0
  H    -4.92358000 +0  -1.00897500 +0   3.25000000 +0
  H    -3.47949400 +0   0.95007500 +0   3.25000000 +0
  H    -1.75810400 +0   0.86465900 +0   3.25000000 +0
  C     1.06924200 +0   1.10867500 +0   3.25000000 +0
  C     2.28542600 +0  -1.02211800 +0   3.25000000 +0
  C     3.45504600 +0   0.84441000 +0   3.25000000 +0
  C     2.37241200 +0   1.68914900 +0   3.25000000 +0
  C     4.05866900 +0   2.94920500 +0   3.25000000 +0
  N     1.14238400 +0  -0.28390600 +0   3.25000000 +0
  N     3.47938300 +0  -0.50007000 +0   3.25000000 +0
  N     2.78380900 +0   3.00765800 +0   3.25000000 +0
  N     4.53677800 +0   1.65765900 +0   3.25000000 +0
  N     2.13456200 +0  -2.34937200 +0   3.25000000 +0
  O    -0.01300900 +0   1.65137900 +0   3.25000000 +0
  H     0.25502200 +0  -0.76145000 +0   3.25000000 +0
  H     4.72299400 +0   3.78940100 +0   3.25000000 +0
  H     5.48387900 +0   1.36058000 +0   3.25000000 +0
  H     2.96097600 +0  -2.89665300 +0   3.25000000 +0
  H     1.23816400 +0  -2.79442600 +0   3.25000000 +0
  C    -1.51669800 +0   0.26845200 +0   0.00000000 +0
  C    -1.24816200 +0  -2.17025100 +0   0.00000000 +0
  C    -3.29152300 +0  -1.34768300 +0   0.00000000 +0
  C    -2.91217900 +0  -0.02791900 +0   0.00000000 +0
  C    -5.01703100 +0   0.00033100 +0   0.00000000 +0
  N    -0.75733200 +0  -0.90116100 +0   0.00000000 +0
  N    -2.52094600 +0  -2.44969500 +0   0.00000000 +0
  N    -4.02000600 +0   0.79696400 +0   0.00000000 +0
  N    -4.64467800 +0  -1.32557700 +0   0.00000000 +0
  N    -0.34597000 +0  -3.15534600 +0   0.00000000 +0
  O    -0.96013200 +0   1.34364000 +0   0.00000000 +0
  H     0.24125200 +0  -0.76592400 +0   0.00000000 +0
  H    -6.04833600 +0   0.28958300 +0   0.00000000 +0
  H    -5.23628000 +0  -2.12261100 +0   0.00000000 +0
  H    -0.69287000 +0  -4.08386000 +0   0.00000000 +0
  H     0.64082700 +0  -2.98851300 +0   0.00000000 +0
  C     3.02639400 +0  -1.44640500 +0   0.00000000 +0
  C     4.94491800 +0   0.00002900 +0   0.00000000 +0
  C     4.16749100 +0   1.08739900 +0   0.00000000 +0
  C     2.73996700 +0   0.85510500 +0   0.00000000 +0
  N     4.39853500 +0  -1.23785000 +0   0.00000000 +0
  N     2.23070000 +0  -0.35684400 +0   0.00000000 +0
  N     1.90994200 +0   1.88508300 +0   0.00000000 +0
  O     2.61723000 +0  -2.58480800 +0   0.00000000 +0
  H     4.96328800 +0  -2.05643600 +0   0.00000000 +0
  H     6.01758900 +0   0.04927000 +0   0.00000000 +0
  H     4.57632000 +0   2.07773000 +0   0.00000000 +0
  H     2.25652900 +0   2.81382200 +0   0.00000000 +0
  H     0.91410200 +0   1.73291100 +0   0.00000000 +0