Accuracy

21_indole_benzene_T     21 21 Indole - benzene T

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    #  Species Formula
    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 T C14H13N
    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
    31 09 MeNH2 - MeOHC2H9NO


ΔHf: -5.7 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
21 Indole - benzene T
 H=-5.73+"21_INDOLE_BENZENE_T_WELL_SEPARATED" HR=CCSDT HWT=5
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39481833 +0    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39463006 +0  119.9746872 +0    0.0000000 +0     2     1     0
  C     1.39516014 +0  119.9870176 +0   -0.0034181 +0     3     2     1
  C     1.39516014 +0  120.0198595 +0    0.1190168 +0     4     3     2
  C     1.39463006 +0  119.9870176 +0   -0.1190168 +0     5     4     3
  H     1.08135771 +0  119.9716318 +0  179.7218953 +0     1     2     3
  H     1.08117144 +0  120.0267699 +0  179.7407399 +0     2     1     3
  H     1.08119326 +0  119.9878390 +0  179.7804353 +0     3     2     1
  H     1.08144452 +0  119.9900688 +0 -179.9006472 +0     4     3     2
  H     1.08119326 +0  120.0247901 +0  179.6647561 +0     5     4     3
  H     1.08117144 +0  119.9980349 +0  179.7442331 +0     6     5     4
  H     2.58727659 +0   75.2757762 +0   63.0309154 +0     4     3     2
  N     1.00733009 +0  147.1200595 +0  116.4246224 +0    13     4     3
  C     1.37198724 +0  125.0185907 +0    0.0000000 +0    14    13     4
  C     1.37684963 +0  109.5631010 +0 -179.9999991 +0    15    14    13
  C     1.42614862 +0  106.8311114 +0    0.0000000 +0    16    15    14
  C     1.36945037 +0  125.5648897 +0  180.0000000 +0    14    13     4
  C     1.39782639 +0  130.2955313 +0    0.0000000 +0    18    14    13
  C     1.38625907 +0  117.4013114 +0  180.0000000 +0    19    18    14
  C     1.40976512 +0  121.2205856 +0    0.0000000 +0    20    19    18
  C     1.38491030 +0  121.3258046 +0    0.0000000 +0    21    20    19
  H     1.07719430 +0  120.3598141 +0    0.0000000 +0    15    14    13
  H     1.07661548 +0  125.7225137 +0  180.0000000 +0    16    15    14
  H     1.08192748 +0  121.2572698 +0    0.0000000 +0    19    18    14
  H     1.08161246 +0  119.4244979 +0  180.0000000 +0    20    19    18
  H     1.08159203 +0  119.0898769 +0 -179.9999991 +0    21    20    19
  H     1.08230533 +0  120.5604769 +0  180.0000000 +0    22    21    20