Accuracy

12_pyrazine_dimer     12 12 Pyrazine dimer

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    #  Species Formula
     2 02 Water dimerH4O2
     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 dimer C8H8N4
    13 13 Uracil dimer stackC8H8N4O4
    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


ΔHf: -4.4 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
12 Pyrazine dimer
 H=-4.42+"12_PYRAZINE_DIMER_WELL_SEPARATED" HR=CCSDT HWT=5
  C    -1.24718900 +0  -1.17182100 +0  -0.69613900 +0
  C    -1.24718900 +0  -1.17182100 +0   0.69613900 +0
  N    -0.25895100 +0  -1.72357700 +0   1.41448000 +0
  C     0.73153300 +0  -2.26522200 +0   0.69672900 +0
  C     0.73153300 +0  -2.26522200 +0  -0.69672900 +0
  N    -0.25895100 +0  -1.72357700 +0  -1.41448000 +0
  H    -2.06343600 +0  -0.72232000 +0  -1.24728000 +0
  H    -2.06343600 +0  -0.72232000 +0   1.24728000 +0
  H     1.54880000 +0  -2.71282800 +0   1.24756000 +0
  H     1.54880000 +0  -2.71282800 +0  -1.24756000 +0
  C    -0.33800300 +0   2.08006100 +0   1.13004500 +0
  C     0.85402500 +0   1.35934700 +0   1.13063100 +0
  N     1.47017900 +0   0.99076000 +0   0.00000000 +0
  C     0.85402500 +0   1.35934700 +0  -1.13063100 +0
  C    -0.33800300 +0   2.08006100 +0  -1.13004500 +0
  N    -0.95230600 +0   2.45288400 +0   0.00000000 +0
  H    -0.81037600 +0   2.36430300 +0   2.06186400 +0
  H     1.32085800 +0   1.06706100 +0   2.06239900 +0
  H     1.32085800 +0   1.06706100 +0  -2.06239900 +0
  H    -0.81037600 +0   2.36430300 +0  -2.06186400 +0