Accuracy

18_benzene_NH3     18 18 Benzene - ammonia

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    #  Species Formula
     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 stackC14H13N
    15 15 Adenine - thymine stackC10H11N7O2
    16 16 Ethylene - acetyleneC4H6
    17 17 Benzene - waterC6H8O
    18 18 Benzene - ammonia C6H9N
    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


ΔHf: -2.4 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
18 Benzene - ammonia
 H=-2.35+"18_BENZENE_NH3_WELL_SEPARATED" HR=CCSDT HWT=5
  C    -0.73928100 +0   0.51587900 +0  -1.20710800 +0
  C    -1.42614400 +0   0.39654500 +0   0.00000000 +0
  C    -0.73928100 +0   0.51587900 +0   1.20710800 +0
  C     0.63422700 +0   0.75464000 +0   1.20707300 +0
  C     1.32104300 +0   0.87375700 +0   0.00000000 +0
  C     0.63422700 +0   0.75464000 +0  -1.20707300 +0
  H    -1.27195000 +0   0.42063200 +0  -2.14328900 +0
  H    -2.49022000 +0   0.20523800 +0   0.00000000 +0
  H    -1.27195000 +0   0.42063200 +0   2.14328900 +0
  H     1.16680000 +0   0.84748800 +0   2.14369500 +0
  H     2.38635900 +0   1.05963100 +0   0.00000000 +0
  H     1.16680000 +0   0.84748800 +0  -2.14369500 +0
  N     0.18039300 +0  -2.94912300 +0   0.00000000 +0
  H     0.75954900 +0  -3.14594800 +0  -0.80607300 +0
  H     0.75954900 +0  -3.14594800 +0   0.80607300 +0
  H     0.04441700 +0  -1.94494000 +0   0.00000000 +0