Accuracy

15_adenine_thymine_stack     15 15 Adenine - thymine stack

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    #  Species Formula
     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 stackC8H8N4O4
    14 14 Indole - benzene stackC14H13N
    15 15 Adenine - thymine stack C10H11N7O2
    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
    24 02 Water - MethanolCH6O2
    25 03 Water - MeNH2CH7NO


ΔHf: -12.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
15 Adenine - thymine stack
 H=-12.23+"15_ADENINE_THYMINE_STACK SEPARATED.MOP" HR=CCSDT HWT=10
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  C    -1.36416800 +0   0.03890700 +0   0.05459100 +0
  H    -1.93875100 +0   0.61619000 +0  -0.65033800 +0
  N    -1.87702300 +0  -0.68885100 +0   1.03450600 +0
  C    -0.76903600 +0  -1.23540300 +0   1.63594300 +0
  C    -0.62544800 +0  -2.11536800 +0   2.72298600 +0
  N    -1.69802000 +0  -2.57461600 +0   3.41589600 +0
  H    -1.51818600 +0  -3.36631900 +0   4.01051000 +0
  H    -2.57118400 +0  -2.58566100 +0   2.91311400 +0
  N     0.60645200 +0  -2.47691500 +0   3.09770100 +0
  C     1.65592400 +0  -1.99955100 +0   2.40255400 +0
  H     2.62672200 +0  -2.32799800 +0   2.75157000 +0
  N     1.66166700 +0  -1.18263700 +0   1.34597200 +0
  C     0.41590800 +0  -0.82885300 +0   1.01215000 +0
  H     0.58169600 +0   0.42296500 +0  -0.70469800 +0
  N     0.99615000 +0  -3.05473800 +0  -1.37215800 +0
  C     1.13374200 +0  -3.96052400 +0  -0.34931500 +0
  H     2.14656600 +0  -4.27391700 +0  -0.14112600 +0
  C     0.07828700 +0  -4.43078900 +0   0.35269500 +0
  C     0.20281800 +0  -5.42478800 +0   1.45787400 +0
  H    -0.10354100 +0  -4.98244600 +0   2.40438000 +0
  H    -0.43948000 +0  -6.28388000 +0   1.26970200 +0
  H     1.23193300 +0  -5.76411600 +0   1.55711800 +0
  C    -1.24778200 +0  -3.93665000 +0   0.01177300 +0
  O    -2.28223900 +0  -4.24653500 +0   0.58580700 +0
  N    -1.27500300 +0  -3.04522600 +0  -1.06629000 +0
  H    -2.18071700 +0  -2.65701100 +0  -1.29282400 +0
  C    -0.21084100 +0  -2.52601500 +0  -1.77062400 +0
  O    -0.31909900 +0  -1.68413800 +0  -2.64735600 +0
  H     1.80601800 +0  -2.68285700 +0  -1.83970600 +0