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

All data (experiment and calculated) in the CCCBDB for CH3OHH2O (methanol water 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   156  
Energy 298.15K   137  
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   65  
HOMO-LUMO Energies HOMO energies   71  
Barriers to Internal Rotation internal rotation  9 
Geometries Cartesians  96  
Internal Coordinates bond lengths bond angles  96 
Products of moments of inertia moments of inertia  93 
Rotational Constants rotational constants  96 
Point Group  97 
Vibrations Vibrational Frequencies vibrations  93 
Vibrational Intensities  93 
Zero-point energies  93 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   92  
Dipole dipole  91 
Quadrupole quadrupole  90 
Polarizability polarizability  89 
Other results Spin   0  
Number of basis functions   10  
Diagnostics   3  
Conformations   1