Accuracy

53 Benzene - AcNH2 (NH - pi)     75 53 Benzene - AcNH2 (NH - pi)

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    #  Species Formula
    65 43 Uracil - NeopentaneC9H16N2O2
    66 44 Ethylene - PentaneC7H16
    67 45 Ethyne - PentaneC7H14
    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


ΔHf: -3.3 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  53 Benzene - AcNH2 (NH - pi)
 H=-3.28+"53 Benzene - AcNH2 (NH - pi) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.65825500 +0   0.54414800 +0   0.66301200 +0
  C     0.48732600 +0  -1.03391100 +0  -0.79859700 +0
  H     1.53731300 +0  -1.29187700 +0  -0.76779100 +0
  C    -0.37776400 +0  -1.73523300 +0  -1.63757000 +0
  H     0.00051300 +0  -2.53744000 +0  -2.25657800 +0
  C    -1.73040100 +0  -1.40108800 +0  -1.68020600 +0
  H    -2.40097700 +0  -1.94423200 +0  -2.33217000 +0
  C    -2.21796800 +0  -0.36554600 +0  -0.88390800 +0
  H    -3.26714200 +0  -0.10506500 +0  -0.91897500 +0
  C    -1.35401500 +0   0.33462500 +0  -0.04276200 +0
  H    -1.72168200 +0   1.13180800 +0   0.58828300 +0
  C    -0.77364200 +0   0.13899900 +0   3.75497500 +0
  O    -0.52715200 +0   1.18242500 +0   3.16773500 +0
  N    -1.07768900 +0  -1.01600800 +0   3.10380700 +0
  H    -1.05248900 +0  -1.02302300 +0   2.09717100 +0
  H    -1.23346500 +0  -1.87150000 +0   3.59950900 +0
  C    -0.75079700 +0   0.04410700 +0   5.26339200 +0
  H     0.28091700 +0   0.12831900 +0   5.59846600 +0
  H    -1.17270100 +0  -0.88253600 +0   5.64441800 +0
  H    -1.30026200 +0   0.88795300 +0   5.67016300 +0