Accuracy

3 Coronene dimer     91 3 Coronene dimer

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

    

    #  Species Formula
    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 pairC63H28N8O2
    91 3 Coronene dimer C48H24
    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
   101 Water dimer Structure 5 (Cyclic C2)H4O2


ΔHf: -23.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
3 Coronene dimer
 H=-23.22+"3 Coronene dimer separated.mop" HR=CCSDT HWT=5
  C    -1.48753198 +0  -1.23154341 +0  -1.72900013 +0
  C    -0.06546814 +0  -1.23154341 +0  -1.72900013 +0
  C     0.64556378 +0   0.00000000 +0  -1.72900013 +0
  C    -0.06546814 +0   1.23154341 +0  -1.72900013 +0
  C    -1.48753198 +0   1.23154341 +0  -1.72900013 +0
  C    -2.19856390 +0   0.00000000 +0  -1.72900013 +0
  C     0.64229206 +0  -2.45742004 +0  -1.72900013 +0
  C    -0.09337784 +0  -3.67082275 +0  -1.72900013 +0
  C    -1.45962228 +0  -3.67082275 +0  -1.72900013 +0
  C    -2.19529218 +0  -2.45742004 +0  -1.72900013 +0
  C    -3.61408430 +0   0.00000000 +0  -1.72900013 +0
  C    -4.29708692 +0  -1.24381018 +0  -1.72900013 +0
  C    -3.61396471 +0  -2.42701257 +0  -1.72900013 +0
  C    -4.29708692 +0   1.24381018 +0  -1.72900013 +0
  C    -3.61396471 +0   2.42701257 +0  -1.72900013 +0
  C    -2.19529218 +0   2.45742004 +0  -1.72900013 +0
  C    -1.45962228 +0   3.67082275 +0  -1.72900013 +0
  C    -0.09337784 +0   3.67082275 +0  -1.72900013 +0
  C     0.64229206 +0   2.45742004 +0  -1.72900013 +0
  C     2.06096459 +0   2.42701257 +0  -1.72900013 +0
  C     2.74408680 +0   1.24381018 +0  -1.72900013 +0
  C     2.06108419 +0   0.00000000 +0  -1.72900013 +0
  C     2.74408680 +0  -1.24381018 +0  -1.72900013 +0
  C     2.06096459 +0  -2.42701257 +0  -1.72900013 +0
  H     0.44958047 +0  -4.60741684 +0  -1.72900013 +0
  H    -2.00258058 +0  -4.60741684 +0  -1.72900013 +0
  H    -4.15359983 +0  -3.36552530 +0  -1.72900013 +0
  H    -5.37968035 +0  -1.24189154 +0  -1.72900013 +0
  H    -5.37968035 +0   1.24189154 +0  -1.72900013 +0
  H    -4.15359983 +0   3.36552530 +0  -1.72900013 +0
  H    -2.00258058 +0   4.60741684 +0  -1.72900013 +0
  H     0.44958047 +0   4.60741684 +0  -1.72900013 +0
  H     2.60059971 +0   3.36552530 +0  -1.72900013 +0
  H     3.82668023 +0   1.24189154 +0  -1.72900013 +0
  H     3.82668023 +0  -1.24189154 +0  -1.72900013 +0
  H     2.60059971 +0  -3.36552530 +0  -1.72900013 +0
  C     0.06546814 +0  -1.23154341 +0   1.72900013 +0
  C     1.48753198 +0  -1.23154341 +0   1.72900013 +0
  C     2.19856390 +0   0.00000000 +0   1.72900013 +0
  C     1.48753198 +0   1.23154341 +0   1.72900013 +0
  C     0.06546814 +0   1.23154341 +0   1.72900013 +0
  C    -0.64556378 +0   0.00000000 +0   1.72900013 +0
  C     2.19529218 +0  -2.45742004 +0   1.72900013 +0
  C     1.45962228 +0  -3.67082275 +0   1.72900013 +0
  C     0.09337784 +0  -3.67082275 +0   1.72900013 +0
  C    -0.64229206 +0  -2.45742004 +0   1.72900013 +0
  C    -2.06108419 +0   0.00000000 +0   1.72900013 +0
  C    -2.74408680 +0  -1.24381018 +0   1.72900013 +0
  C    -2.06096459 +0  -2.42701257 +0   1.72900013 +0
  C    -2.74408680 +0   1.24381018 +0   1.72900013 +0
  C    -2.06096459 +0   2.42701257 +0   1.72900013 +0
  C    -0.64229206 +0   2.45742004 +0   1.72900013 +0
  C     0.09337784 +0   3.67082275 +0   1.72900013 +0
  C     1.45962228 +0   3.67082275 +0   1.72900013 +0
  C     2.19529218 +0   2.45742004 +0   1.72900013 +0
  C     3.61396471 +0   2.42701257 +0   1.72900013 +0
  C     4.29708692 +0   1.24381018 +0   1.72900013 +0
  C     3.61408430 +0   0.00000000 +0   1.72900013 +0
  C     4.29708692 +0  -1.24381018 +0   1.72900013 +0
  C     3.61396471 +0  -2.42701257 +0   1.72900013 +0
  H     2.00258058 +0  -4.60741684 +0   1.72900013 +0
  H    -0.44958047 +0  -4.60741684 +0   1.72900013 +0
  H    -2.60059971 +0  -3.36552530 +0   1.72900013 +0
  H    -3.82668023 +0  -1.24189154 +0   1.72900013 +0
  H    -3.82668023 +0   1.24189154 +0   1.72900013 +0
  H    -2.60059971 +0   3.36552530 +0   1.72900013 +0
  H    -0.44958047 +0   4.60741684 +0   1.72900013 +0
  H     2.00258058 +0   4.60741684 +0   1.72900013 +0
  H     4.15359983 +0   3.36552530 +0   1.72900013 +0
  H     5.37968035 +0   1.24189154 +0   1.72900013 +0
  H     5.37968035 +0  -1.24189154 +0   1.72900013 +0
  H     4.15359983 +0  -3.36552530 +0   1.72900013 +0