Accuracy

61 Pentane - AcOH     83 61 Pentane - AcOH

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    #  Species Formula
    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 - AcOH C7H16O2
    84 62 Pentane - AcNH2C7H17NO
    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


ΔHf: -2.9 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
HTML
  61 Pentane - AcOH
 H=-2.91+"61 Pentane - AcOH (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.21538300 +0  -0.59285200 +0  -0.88890000 +0
  H     0.04901100 +0  -0.68337100 +0   0.84748900 +0
  H    -0.83669100 +0   0.68001800 +0   0.15606600 +0
  C     1.31363700 +0   0.75435300 +0  -0.16193500 +0
  H     1.48663600 +0   1.38550700 +0   0.71336900 +0
  H     1.24915800 +0   1.43052000 +0  -1.01779200 +0
  C     2.50183700 +0  -0.17963500 +0  -0.35134800 +0
  H     2.58477900 +0  -0.84006400 +0   0.51670400 +0
  H     2.31448600 +0  -0.83092400 +0  -1.21012400 +0
  C     3.81833700 +0   0.55625000 +0  -0.56233400 +0
  H     3.98697400 +0   1.24284700 +0   0.27111300 +0
  H     3.74143000 +0   1.17881800 +0  -1.45662800 +0
  C     5.00291100 +0  -0.39178600 +0  -0.69387500 +0
  H     4.86407700 +0  -1.06813900 +0  -1.53709100 +0
  H     5.93683600 +0   0.14676800 +0  -0.84730300 +0
  H     5.11052900 +0  -1.00233500 +0   0.20274100 +0
  C     1.79177400 +0  -0.15278800 +0   3.28991800 +0
  O     1.36916000 +0  -1.26796800 +0   3.09277100 +0
  O     0.97808100 +0   0.90617700 +0   3.52250700 +0
  H     0.07731900 +0   0.55179700 +0   3.48197100 +0
  C     3.23204100 +0   0.25687800 +0   3.30712300 +0
  H     3.85786400 +0  -0.61330300 +0   3.14896800 +0
  H     3.40807800 +0   0.99115200 +0   2.52399800 +0
  H     3.46935200 +0   0.72617900 +0   4.25892500 +0