Accuracy

03 Water - MeNH2     25 03 Water - MeNH2

(Previous)     (Back)     (Next)         Geometry from the BEGDB - the Benchmark Energy and Geometry Database

    

    #  Species Formula
    15 15 Adenine - thymine stackC10H11N7O2
    16 16 Ethylene - acetyleneC4H6
    17 17 Benzene - waterC6H8O
    18 18 Benzene - ammoniaC6H9N
    19 19 Benzene - HCNC7H7N
    20 20 Benzene dimer T"C12H12
    21 21 Indole - benzene TC14H13N
    22 22 Phenol dimerC12H12O2
    23 01 Water - WaterH4O2
    24 02 Water - MethanolCH6O2
    25 03 Water - MeNH2 CH7NO
    26 04 Water - PeptideC3H9NO2
    27 05 MeOH - MeOHC2H8O2
    28 06 MeOH - MeNH2C2H9NO
    29 07 MeOH - PeptideC4H11NO2
    30 08 MeOH - WaterCH6O2
    31 09 MeNH2 - MeOHC2H9NO
    32 10 MeNH2 - MeNH2C2H10N2
    33 11 MeNH2 - PeptideC4H12N2O
    34 12 MeNH2 - WaterCH7NO
    35 13 Peptide - MeOHC4H11NO2


ΔHf: -6.9 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
HTML
  03 Water - MeNH2
 H=-6.91+"03 Water - MeNH2 (Separated).mop" HR=CCSDT HWT=5
  O    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H    -0.35866700 +0   0.88768200 +0   0.03233200 +0
  H     0.96149800 +0   0.13759500 +0   0.01612800 +0
  N     2.92143100 +0   0.21492700 +0   0.02547900 +0
  H     3.21679600 +0  -0.33771100 +0  -0.76931200 +0
  H     3.23151200 +0  -0.29579500 +0   0.84233800 +0
  C     3.58076700 +0   1.52329100 +0  -0.01476300 +0
  H     3.27022400 +0   2.10501500 +0   0.84975200 +0
  H     4.67207600 +0   1.48399600 +0  -0.02371900 +0
  H     3.25405400 +0   2.05920800 +0  -0.90258700 +0