Accuracy

46 Peptide - Pentane     68 46 Peptide - Pentane

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    #  Species Formula
    58 36 Neopentane - NeopentaneC10H24
    59 37 Cyclopentane - NeopentaneC10H22
    60 38 Cyclopentane - CyclopentaneC10H20
    61 39 Benzene - CyclopentaneC11H16
    62 40 Benzene - NeopentaneC11H18
    63 41 Uracil - PentaneC9H16N2O2
    64 42 Uracil - CyclopentaneC9H14N2O2
    65 43 Uracil - NeopentaneC9H16N2O2
    66 44 Ethylene - PentaneC7H16
    67 45 Ethyne - PentaneC7H14
    68 46 Peptide - Pentane C8H19NO
    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


ΔHf: -4.3 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  46 Peptide - Pentane
 H=-4.26+"46 Peptide - Pentane (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.42002500 +0   1.00157300 +0   0.06229200 +0
  H     0.57522100 +0  -0.08596100 +0  -0.92010700 +0
  H     0.67950100 +0  -0.16065200 +0   0.83212800 +0
  C    -1.04546400 +0  -1.09012400 +0   0.01737400 +0
  O    -0.75338000 +0  -2.26495800 +0   0.20045600 +0
  N    -2.32223000 +0  -0.66759000 +0  -0.19691000 +0
  H    -2.47687300 +0   0.30954900 +0  -0.36471300 +0
  C    -3.43205600 +0  -1.58984600 +0  -0.29067200 +0
  H    -3.04155700 +0  -2.57927300 +0  -0.07364100 +0
  H    -4.20679300 +0  -1.34385700 +0   0.43283600 +0
  H    -3.86317200 +0  -1.59140200 +0  -1.29076400 +0
  C     1.28846500 +0  -0.54973200 +0   3.88252100 +0
  H     1.40530400 +0   0.20468400 +0   3.10377700 +0
  H     1.20235400 +0  -0.02484500 +0   4.83417800 +0
  H     2.20055600 +0  -1.14397400 +0   3.90933000 +0
  C     0.06019200 +0  -1.41311900 +0   3.62497000 +0
  H    -0.03437700 +0  -2.15857300 +0   4.41802100 +0
  H     0.17661200 +0  -1.96658300 +0   2.69112600 +0
  C    -1.22234600 +0  -0.59450500 +0   3.55966900 +0
  H    -1.33391600 +0  -0.01677000 +0   4.48275200 +0
  H    -1.14311100 +0   0.13831000 +0   2.75001600 +0
  C    -2.46670200 +0  -1.44484000 +0   3.34278800 +0
  H    -2.55750400 +0  -2.15932700 +0   4.16420600 +0
  H    -2.33889500 +0  -2.03377800 +0   2.43257400 +0
  C    -3.73354000 +0  -0.60454900 +0   3.25267400 +0
  H    -3.66662700 +0   0.10250200 +0   2.42490500 +0
  H    -4.61888200 +0  -1.22056600 +0   3.09884100 +0
  H    -3.88389600 +0  -0.02833800 +0   4.16589400 +0