Accuracy

20_benzene_dimer_T     20 20 Benzene dimer T"

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    #  Species Formula
    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 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
    24 02 Water - MethanolCH6O2
    25 03 Water - MeNH2CH7NO
    26 04 Water - PeptideC3H9NO2
    27 05 MeOH - MeOHC2H8O2
    28 06 MeOH - MeNH2C2H9NO
    29 07 MeOH - PeptideC4H11NO2
    30 08 MeOH - WaterCH6O2


ΔHf: -2.7 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
20 Benzene dimer "T"
 H=-2.74+"20_BENZENE_DIMER_T_WELL_SEPARATED" HR=CCSDT HWT=5
  C     0.00000000 +0   0.00000000 +0   1.05903500 +0
  C     0.00000000 +0  -1.20600800 +0   1.75767400 +0
  C     0.00000000 +0  -1.20717700 +0   3.15159100 +0
  C     0.00000000 +0   0.00000000 +0   3.84857500 +0
  C     0.00000000 +0   1.20717700 +0   3.15159100 +0
  C     0.00000000 +0   1.20600800 +0   1.75767400 +0
  H     0.00000000 +0   0.00000000 +0  -0.02158000 +0
  H     0.00000000 +0  -2.14163900 +0   1.21442200 +0
  H     0.00000000 +0  -2.14356600 +0   3.69299500 +0
  H     0.00000000 +0   0.00000000 +0   4.93015000 +0
  H     0.00000000 +0   2.14356600 +0   3.69299500 +0
  H     0.00000000 +0   2.14163900 +0   1.21442200 +0
  C    -1.39406300 +0   0.00000000 +0  -2.45415200 +0
  C    -0.69704700 +0   1.20723800 +0  -2.45462800 +0
  C     0.69704700 +0   1.20723800 +0  -2.45462800 +0
  C     1.39406300 +0   0.00000000 +0  -2.45415200 +0
  C     0.69704700 +0  -1.20723800 +0  -2.45462800 +0
  C    -0.69704700 +0  -1.20723800 +0  -2.45462800 +0
  H    -2.47539900 +0   0.00000000 +0  -2.45032200 +0
  H    -1.23823200 +0   2.14356500 +0  -2.45367600 +0
  H     1.23823200 +0   2.14356500 +0  -2.45367600 +0
  H     2.47539900 +0   0.00000000 +0  -2.45032200 +0
  H     1.23823200 +0  -2.14356500 +0  -2.45367600 +0
  H    -1.23823200 +0  -2.14356500 +0  -2.45367600 +0