Accuracy

21 AnNH2 - AcNH2     43 21 AnNH2 - AcNH2

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    #  Species Formula
    33 11 MeNH2 - PeptideC4H12N2O
    34 12 MeNH2 - WaterCH7NO
    35 13 Peptide - MeOHC4H11NO2
    36 14 Peptide - MeNH2C4H12N2O
    37 15 Peptide - PeptideC6H14N2O2
    38 16 Peptide - WaterC3H9NO2
    39 17 Uracil - Uracil (BP)C8H8N4O4
    40 18 Water - PyridineC5H7NO
    41 19 MeOH - PyridineC6H9NO
    42 20 AcOH - AcOHC4H8O4
    43 21 AnNH2 - AcNH2 C4H10N2O2
    44 22 AcOH - UracilC6H8N2O4
    45 23 AcNH2 - UracilC6H9N3O3
    46 24 Benzene - Benzene (pi - pi)C12H12
    47 25 Pyridine - Pyridine (pi - pi)C10H10N2
    48 26 Uracil - Uracil (pi - pi)C8H8N4O4
    49 27 Benzene - Pyridine (pi - pi)C11H11N
    50 28 Benzene - Uracil (pi - pi)C10H10N2O2
    51 29 Pyridine - uracil (pi - pi)C9H9N3O2
    52 30 Benzene - EthyleneC8H10
    53 31 Uracil - EthyleneC6H8N2O2


ΔHf: -16.3 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  21 AnNH2 - AcNH2
 H=-16.27+"21 AnNH2 - AcNH2 (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  O     0.58444000 +0   0.97497200 +0   0.47788300 +0
  N     0.64411900 +0  -1.08512100 +0  -0.46682500 +0
  H     1.66432300 +0  -1.12872800 +0  -0.43413900 +0
  H     0.12611300 +0  -1.85377600 +0  -0.84558600 +0
  C    -1.50697900 +0  -0.02417700 +0  -0.08543600 +0
  H    -1.91088900 +0   0.08236500 +0   0.91825200 +0
  H    -1.89968800 +0  -0.93154200 +0  -0.53673000 +0
  H    -1.83341800 +0   0.83642000 +0  -0.66372300 +0
  C     4.08934200 +0  -0.11629000 +0   0.15952700 +0
  O     3.50492000 +0  -1.09031100 +0  -0.32020400 +0
  N     3.44525400 +0   0.96845300 +0   0.62737400 +0
  H     2.42514900 +0   1.01289100 +0   0.59307300 +0
  H     3.96327800 +0   1.73641400 +0   1.00749400 +0
  C     5.59634100 +0  -0.09200600 +0   0.24475200 +0
  H     5.98821200 +0   0.80764400 +0   0.71193600 +0
  H     5.99989700 +0  -0.17955100 +0  -0.76102800 +0
  H     5.92412000 +0  -0.96258100 +0   0.80693300 +0