Accuracy

54 Benzene - Water (OH - pi)     76 54 Benzene - Water (OH - pi)

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    #  Species Formula
    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
    86 64 Peptide - EthyleneC5H11NO


ΔHf: -4.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  54 Benzene - Water (OH - pi)
 H=-4.19+"54 Benzene - Water (OH - pi) (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.11603500 +0  -0.52772500 +0  -0.93658800 +0
  C    -0.30221400 +0   1.36090900 +0  -0.00033800 +0
  H    -0.42319300 +0   1.88808300 +0  -0.93649700 +0
  C    -0.45286800 +0   2.04178300 +0   1.20755700 +0
  H    -0.68869200 +0   3.09705400 +0   1.20755700 +0
  C    -0.30221400 +0   1.36090900 +0   2.41545200 +0
  H    -0.42319300 +0   1.88808300 +0   3.35161100 +0
  C    -0.00001000 +0   0.00000000 +0   2.41511400 +0
  H     0.11603500 +0  -0.52772500 +0   3.35170200 +0
  C     0.15149100 +0  -0.68006600 +0   1.20755700 +0
  H     0.38832900 +0  -1.73529900 +0   1.20755700 +0
  O    -3.52398800 +0   0.34065200 +0   1.20755700 +0
  H    -3.35918400 +0  -0.60406900 +0   1.20755700 +0
  H    -2.63668700 +0   0.71224300 +0   1.20755700 +0