Accuracy

56 Benzene - MeNH2 (NH - pi)     78 56 Benzene - MeNH2 (NH - pi)

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    #  Species Formula
    68 46 Peptide - PentaneC8H19NO
    69 47 Benzene - Benzene (TS)C12H12
    70 48 Pyridine - Pyridine (TS)C10H10N2
    71 49 Benzene - Pyridine (TS)C11H11N
    72 50 Benzene - Ethyne (CH - pi)C8H8
    73 51 Ethyne - Ethyne (TS)C4H4
    74 52 Benzene - AcOH (OH - pi)C8H10O2
    75 53 Benzene - AcNH2 (NH - pi)C8H11NO
    76 54 Benzene - Water (OH - pi)C6H8O
    77 55 Benzene - MeOH (OH - pi)C7H10O
    78 56 Benzene - MeNH2 (NH - pi) C7H11N
    79 57 Benzene - Peptide (NH - pi)C9H13NO
    80 58 Pyridine - Pyridine (CH - N)C10H10N2
    81 59 Ethyne - WaterC2H4O
    82 60 Ethyne - AcOH (OH-pi)C4H6O2
    83 61 Pentane - AcOHC7H16O2
    84 62 Pentane - AcNH2C7H17NO
    85 63 Benzene - AcOHC8H10O2
    86 64 Peptide - EthyleneC5H11NO
    87 65 Pyridine - EthyneC7H7N
    88 66 MeNH2 - PyridineC6H10N2


ΔHf: -3.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  56 Benzene - MeNH2 (NH - pi)
 H=-3.23+"56 Benzene - MeNH2 (NH - pi) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.58962400 +0   0.90365500 +0  -0.07232500 +0
  C     0.62586200 +0  -1.24516200 +0  -0.03794500 +0
  H     1.70081800 +0  -1.30776800 +0  -0.13643400 +0
  C    -0.13430700 +0  -2.41024200 +0   0.05655900 +0
  H     0.35159400 +0  -3.37586600 +0   0.03277400 +0
  C    -1.51987700 +0  -2.32971400 +0   0.18684400 +0
  H    -2.10902600 +0  -3.23354400 +0   0.26049800 +0
  C    -2.14573600 +0  -1.08462100 +0   0.22354000 +0
  H    -3.22055800 +0  -1.02258900 +0   0.32500200 +0
  C    -1.38578600 +0   0.08010900 +0   0.13138800 +0
  H    -1.87106000 +0   1.04611800 +0   0.16088600 +0
  N    -0.41726000 +0  -1.31100900 +0   3.53406600 +0
  H    -0.28264200 +0  -1.26696900 +0   2.53099500 +0
  H    -0.27576800 +0  -0.36586200 +0   3.86653900 +0
  C    -1.79336000 +0  -1.71739300 +0   3.81150200 +0
  H    -1.95123600 +0  -1.74594000 +0   4.88805700 +0
  H    -2.56466200 +0  -1.07701200 +0   3.37138300 +0
  H    -1.94805200 +0  -2.72696000 +0   3.43588000 +0