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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH3OHH2O (methanol water dimer)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   167  
Energy 298.15K   138  
Atomization Enthalpy 298.15K  65 
Atomization Enthalpy 0K  67 
Entropy (298.15K) entropy  79 
Entropy at any temperature   79  
Integrated Heat Capacity integrated heat capacity  79 
Heat Capacity (Cp) Heat capacity  79 
Nuclear Repulsion Energy   76  
HOMO-LUMO Energies HOMO energies   83  
Barriers to Internal Rotation internal rotation  9 
Geometries Cartesians  106  
Internal Coordinates bond lengths bond angles  105 
Products of moments of inertia moments of inertia  103 
Rotational Constants rotational constants  107 
Point Group  108 
Vibrations Vibrational Frequencies vibrations  104 
Vibrational Intensities  104 
Zero-point energies  104 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   98  
Dipole dipole  97 
Quadrupole quadrupole  94 
Polarizability polarizability  96 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1