Accuracy

13_uracil_dimer_stack     13 13 Uracil dimer stack

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    #  Species Formula
     3 03 Formic acid dimerC2H4O4
     4 04 Formamide dimerC2H6N2O2
     5 05 Uracil HBC8H8N4O4
     6 06 Pyridoxine - aminopyridineC10H11N3O
     7 07 Adenine - thymine WCC10H11N7O2
     8 08 Methane methaneC2H8
     9 09 Ethylene dimerC4H8
    10 10 Benzene - methaneC7H10
    11 11 Benzene dimer stackC12H12
    12 12 Pyrazine dimerC8H8N4
    13 13 Uracil dimer stack C8H8N4O4
    14 14 Indole - benzene stackC14H13N
    15 15 Adenine - thymine stackC10H11N7O2
    16 16 Ethylene - acetyleneC4H6
    17 17 Benzene - waterC6H8O
    18 18 Benzene - ammoniaC6H9N
    19 19 Benzene - HCNC7H7N
    20 20 Benzene dimer T"C12H12
    21 21 Indole - benzene TC14H13N
    22 22 Phenol dimerC12H12O2
    23 01 Water - WaterH4O2


ΔHf: -9.9 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
13 Uracil dimer stack
 H=-9.88+"13_URACIL_DIMER_STACK_WELL_SEPARATED" HR=CCSDT HWT=10
  N     2.01135900 +0  -1.21320700 +0  -0.09806700 +0
  C     2.02570800 +0  -0.69718000 +0  -1.36440300 +0
  H     2.29752100 +0  -1.39105900 +0  -2.14564600 +0
  C     1.71452300 +0   0.59196500 +0  -1.61248900 +0
  H     1.72728700 +0   0.99084700 +0  -2.61200500 +0
  C     1.30896000 +0   1.45753400 +0  -0.52058900 +0
  O     0.92059300 +0   2.61108600 +0  -0.62604600 +0
  N     1.37688800 +0   0.83974500 +0   0.73463600 +0
  H     1.05180400 +0   1.38622300 +0   1.52337100 +0
  C     1.64599100 +0  -0.48521100 +0   1.01872700 +0
  O     1.56110900 +0  -0.97180600 +0   2.12980600 +0
  H     2.12946300 +0  -2.20150500 +0   0.05681300 +0
  N    -2.01135900 +0   1.21320700 +0  -0.09806700 +0
  C    -2.02570800 +0   0.69718000 +0  -1.36440300 +0
  H    -2.29752100 +0   1.39105900 +0  -2.14564600 +0
  C    -1.71452300 +0  -0.59196500 +0  -1.61248900 +0
  H    -1.72728700 +0  -0.99084700 +0  -2.61200500 +0
  C    -1.30896000 +0  -1.45753400 +0  -0.52058900 +0
  O    -0.92059300 +0  -2.61108600 +0  -0.62604600 +0
  N    -1.37688800 +0  -0.83974500 +0   0.73463600 +0
  H    -1.05180400 +0  -1.38622300 +0   1.52337100 +0
  C    -1.64599100 +0   0.48521100 +0   1.01872700 +0
  O    -1.56110900 +0   0.97180600 +0   2.12980600 +0
  H    -2.12946300 +0   2.20150500 +0   0.05681300 +0