Accuracy

57 Benzene - Peptide (NH - pi)     79 57 Benzene - Peptide (NH - pi)

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    #  Species Formula
    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
    89 1 Circumcoronene adenineC59H23N5


ΔHf: -5.3 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  57 Benzene - Peptide (NH - pi)
 H=-5.28+"57 Benzene - Peptide (NH - pi) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.60314900 +0   0.89752100 +0  -0.00745800 +0
  C     0.61037800 +0  -1.25079500 +0  -0.08648300 +0
  H     1.68678100 +0  -1.32285800 +0  -0.15834500 +0
  C    -0.16706700 +0  -2.40790800 +0  -0.07884600 +0
  H     0.30642600 +0  -3.37761400 +0  -0.14746400 +0
  C    -1.55497000 +0  -2.31528300 +0   0.01836600 +0
  H    -2.15797200 +0  -3.21295200 +0   0.02387400 +0
  C    -2.16606800 +0  -1.06498500 +0   0.10741600 +0
  H    -3.24230400 +0  -0.99278100 +0   0.18350300 +0
  C    -1.38847600 +0   0.09318200 +0   0.09674800 +0
  H    -1.86284100 +0   1.06297600 +0   0.16160000 +0
  C    -0.16316800 +0   0.90573300 +0   3.88109900 +0
  H    -0.52131300 +0   1.07146300 +0   2.86780700 +0
  H     0.86141500 +0   1.26244200 +0   3.96254100 +0
  H    -0.76726500 +0   1.47936800 +0   4.57945200 +0
  C    -0.20001500 +0  -0.54743100 +0   4.29680800 +0
  O     0.08461400 +0  -0.89979200 +0   5.43534600 +0
  N    -0.57241000 +0  -1.41314700 +0   3.31756700 +0
  H    -0.73353800 +0  -1.05515700 +0   2.39149900 +0
  C    -0.60920300 +0  -2.84002600 +0   3.53565400 +0
  H    -0.53111500 +0  -3.00693400 +0   4.60565000 +0
  H    -1.54444300 +0  -3.25837700 +0   3.16891600 +0
  H     0.21992400 +0  -3.34389900 +0   3.03831700 +0