Accuracy

22_phenol_dimer     22 22 Phenol dimer

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    #  Species Formula
    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 dimer C12H12O2
    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
    31 09 MeNH2 - MeOHC2H9NO
    32 10 MeNH2 - MeNH2C2H10N2


ΔHf: -7.0 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
22 Phenol dimer
 H=-7.05+"22_PHENOL_DIMER SEPARATED.MOP" HR=CCSDT HWT=5
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.36173029 +0    0.0000000 +0    0.0000000 +0     1     0     0
  H     0.96931690 +0  108.9799596 +0    0.0000000 +0     2     1     0
  C     1.39664108 +0  122.9222975 +0    3.7442838 +0     1     2     3
  C     1.39332017 +0  119.9335320 +0 -179.7298284 +0     4     1     2
  C     1.39223252 +0  120.5593024 +0   -0.1016654 +0     5     4     1
  C     1.39441332 +0  119.2666154 +0   -0.0525122 +0     6     5     4
  C     1.39067200 +0  120.5653218 +0    0.1654967 +0     7     6     5
  H     1.08204977 +0  119.8003669 +0    0.2608768 +0     4     1     2
  H     1.08165987 +0  119.2590537 +0  179.8595108 +0     5     4     1
  H     1.08063658 +0  120.3511968 +0 -179.9816116 +0     6     5     4
  H     1.08158527 +0  120.0967200 +0 -179.9269642 +0     7     6     5
  H     1.08103229 +0  121.3431119 +0  179.8849616 +0     8     7     6
  O     1.93721009 +0  167.2003109 +0  103.9672343 +0     3     2     1
  C     1.37782724 +0  115.7454712 +0  -54.3301753 +0    14     3     2
  H     0.96335297 +0  128.4732643 +0  159.1081009 +0    14     3     2
  C     1.39234475 +0  117.2202456 +0   29.2400161 +0    15    14     3
  C     1.39107085 +0  119.2367821 +0 -179.3471287 +0    17    15    14
  C     1.39409890 +0  120.6403445 +0   -0.1493864 +0    18    17    15
  C     1.39212658 +0  119.5702172 +0    0.0534868 +0    19    18    17
  C     1.39155814 +0  122.0539918 +0 -150.1646153 +0    15    14     3
  H     1.08112568 +0  119.4193195 +0    0.5384672 +0    17    15    14
  H     1.08104665 +0  119.1969548 +0  179.7718597 +0    18    17    15
  H     1.08044122 +0  120.2531920 +0 -179.9814769 +0    19    18    17
  H     1.08112612 +0  120.3076615 +0 -179.9879848 +0    20    19    18
  H     1.08344856 +0  120.0880505 +0   -0.4708217 +0    21    15    14