Accuracy

64 Peptide - Ethylene     86 64 Peptide - Ethylene

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    #  Species Formula
    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 - Ethylene C5H11NO
    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
    95 7 Phenylalanine residues trimerC33H42N6O6
    96 Water dimer Structure 1 (Non-planar open Cs)H4O2


ΔHf: -3.0 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  64 Peptide - Ethylene
 H=-3.00+"64 Peptide - Ethylene (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.01184800 +0   0.95622500 +0  -0.51819500 +0
  H     0.68559400 +0  -0.68656800 +0  -0.48769800 +0
  H     0.34002100 +0   0.14634700 +0   1.02386900 +0
  C    -1.36789700 +0  -0.63587400 +0   0.04445000 +0
  O    -1.53047200 +0  -1.81262900 +0   0.34172800 +0
  N    -2.40322700 +0   0.19949900 +0  -0.24803600 +0
  H    -2.19873600 +0   1.16354400 +0  -0.43592600 +0
  C    -3.77973700 +0  -0.23704400 +0  -0.17505900 +0
  H    -3.77446300 +0  -1.32242000 +0  -0.16920000 +0
  H    -4.27026800 +0   0.11280700 +0   0.73349200 +0
  H    -4.33746900 +0   0.11773800 +0  -1.03837300 +0
  C    -1.67548100 +0   0.01498400 +0   3.50610500 +0
  H    -1.68036300 +0   0.75715800 +0   4.29198700 +0
  H    -2.32401400 +0   0.18275300 +0   2.65742100 +0
  C    -0.90697100 +0  -1.07197800 +0   3.57591400 +0
  H    -0.26166600 +0  -1.24380300 +0   4.42604200 +0
  H    -0.91208300 +0  -1.80717800 +0   2.78360500 +0