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

All data (experiment and calculated) in the CCCBDB for H2OCH3OH (water methanol dimer)

INChI
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   173  
Energy 298.15K   156  
Atomization Enthalpy 298.15K  81 
Atomization Enthalpy 0K  84 
Entropy (298.15K) entropy  95 
Entropy at any temperature   95  
Integrated Heat Capacity integrated heat capacity  95 
Heat Capacity (Cp) Heat capacity  95 
Nuclear Repulsion Energy   113  
HOMO-LUMO Energies HOMO energies   91  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  111  
Internal Coordinates bond lengths bond angles  111 
Products of moments of inertia moments of inertia  108 
Rotational Constants rotational constants  110 
Point Group  114 
Vibrations Vibrational Frequencies vibrations  110 
Vibrational Intensities  108 
Zero-point energies  110 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   105  
Dipole dipole  104 
Quadrupole quadrupole  105 
Polarizability polarizability  100 
Other results Spin   0  
Number of basis functions   12  
Diagnostics   3  
Conformations   1