Accuracy

62 Pentane - AcNH2     84 62 Pentane - AcNH2

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    #  Species Formula
    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 - AcNH2 C7H17NO
    85 63 Benzene - AcOHC8H10O2
    86 64 Peptide - EthyleneC5H11NO
    87 65 Pyridine - EthyneC7H7N
    88 66 MeNH2 - PyridineC6H10N2
    89 1 Circumcoronene adenineC59H23N5
    90 2 Circumcoronene GC base pairC63H28N8O2
    91 3 Coronene dimerC48H24
    92 4 GCGC base pair stackC18H20N16O4
    93 5 Guanine trimerC15H15N15O3
    94 6 Octadecane dimerC36H76


ΔHf: -3.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  62 Pentane - AcNH2
 H=-3.53+"62 Pentane - AcNH2 (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.02262300 +0  -0.55326000 +0  -0.93907700 +0
  H    -0.07197800 +0  -0.72878100 +0   0.80825600 +0
  H    -0.88826900 +0   0.62873100 +0   0.03950300 +0
  C     1.27820600 +0   0.82050000 +0   0.11560500 +0
  H     1.27051500 +0   1.40636800 +0   1.03688300 +0
  H     1.32538900 +0   1.53868000 +0  -0.70623400 +0
  C     2.53093600 +0  -0.04515400 +0   0.08898200 +0
  H     2.50159100 +0  -0.75025300 +0   0.92641700 +0
  H     2.53395700 +0  -0.65373700 +0  -0.82093200 +0
  C     3.81936200 +0   0.76317200 +0   0.16257400 +0
  H     3.80104900 +0   1.37666800 +0   1.06513500 +0
  H     3.85406300 +0   1.45448300 +0  -0.68256400 +0
  C     5.06034100 +0  -0.12003800 +0   0.14976400 +0
  H     5.10848500 +0  -0.71215700 +0  -0.76435500 +0
  H     5.97550000 +0   0.46719600 +0   0.21445100 +0
  H     5.04706300 +0  -0.81625800 +0   0.98916000 +0
  C     2.62992800 +0   0.52434800 +0   3.64705000 +0
  O     2.65684000 +0   1.70942200 +0   3.35520900 +0
  N     3.76250800 +0  -0.22753000 +0   3.74987000 +0
  H     4.63344900 +0   0.19505100 +0   3.48120800 +0
  H     3.72357100 +0  -1.21941600 +0   3.88129300 +0
  C     1.33970700 +0  -0.21458900 +0   3.91150400 +0
  H     1.48695700 +0  -1.17531100 +0   4.39862800 +0
  H     0.83348000 +0  -0.37289800 +0   2.96069100 +0
  H     0.70176300 +0   0.41264700 +0   4.52677600 +0