Accuracy

14_indole_benzene_stack     14 14 Indole - benzene stack

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    #  Species Formula
     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 dimerC8H8N4
    13 13 Uracil dimer stackC8H8N4O4
    14 14 Indole - benzene stack C14H13N
    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


ΔHf: -5.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
14 Indole - benzene stack
 H=-5.22+"14_INDOLE_BENZENE_STACK_WELL_SEPARATED" HR=CCSDT HWT=5
  C    -0.02107400 +0   1.53186100 +0  -1.36393500 +0
  C    -1.27467900 +0   0.97410300 +0  -1.60741000 +0
  C    -1.37830500 +0  -0.22569800 +0  -2.30841500 +0
  C    -0.22894300 +0  -0.86640500 +0  -2.76879400 +0
  C     1.02478800 +0  -0.30351700 +0  -2.53124100 +0
  C     1.12900000 +0   0.89667900 +0  -1.82998300 +0
  H     0.06007400 +0   2.45656300 +0  -0.80939600 +0
  H    -2.16510000 +0   1.46545200 +0  -1.24056800 +0
  H    -2.35097300 +0  -0.66161200 +0  -2.49267000 +0
  H    -0.31034200 +0  -1.79557600 +0  -3.31727000 +0
  H     1.91658500 +0  -0.79408400 +0  -2.89939400 +0
  H     2.10003500 +0   1.33267600 +0  -1.64004200 +0
  H    -2.94176500 +0   0.89538300 +0   2.22390500 +0
  C    -2.02206700 +0   0.42585400 +0   1.90135500 +0
  C    -0.81494200 +0   1.07404500 +0   2.10669800 +0
  H    -0.78515300 +0   2.04438100 +0   2.58560900 +0
  C     0.37042900 +0   0.44928500 +0   1.68474600 +0
  C     1.75086200 +0   0.80389400 +0   1.71940000 +0
  H     2.18701100 +0   1.69982800 +0   2.12759000 +0
  C     2.44513600 +0  -0.23107400 +0   1.13533100 +0
  N     1.56464600 +0  -1.21378100 +0   0.75553800 +0
  C     0.28612100 +0  -0.82694900 +0   1.06187500 +0
  C    -0.92846700 +0  -1.48531200 +0   0.86069400 +0
  H    -0.97292000 +0  -2.45548500 +0   0.38340100 +0
  C    -2.07928500 +0  -0.84176700 +0   1.28764400 +0
  H    -3.03899700 +0  -1.32038500 +0   1.14684000 +0
  H     1.80757400 +0  -2.03669600 +0   0.23330400 +0
  H     3.50287900 +0  -0.34853400 +0   0.96952300 +0