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XX.B.2.

Calculated Energies of Hydrogen Bonds (0K)

Dimer H Donor H Acceptor comment
CH3OHH2O methanol water dimer CH3OH Methyl alcohol H2O Water

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Energies in kJ mol-1
Methods with predefined basis sets
Energies in kJ mol-1
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ aug-cc-pVTZ
hartree fock HF 37.5 17.1 14.0 10.1   13.4   9.8
density functional B3LYP 52.8 25.1 16.8     17.8   12.3
B3LYPultrafine   25.1 16.7          
PBEPBE 59.7 28.5 19.5         14.3
PBEPBEultrafine   28.5            
Moller Plesset perturbation MP2FC 44.6 24.0 19.5     17.8   22.0
Quadratic configuration interaction QCISD             24.4  
Coupled Cluster CCD             23.6  
CCSD(T) dnf -1399.9 dnf   dnf     dnf
Energies in kJ mol-1
Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp 9.2 13.1 10.4   8.0
HF_cp_opt 20.0 13.5 12.1   9.5
density functional B3LYP_cp 11.2 16.0 11.1   8.5
B3LYP_cp_opt 25.2 17.1 14.1   12.1
B3LYPultrafine_cp   16.0 11.1    
B3LYPultrafine_cp_opt   17.1 14.0    
PBEPBE_cp 7.3 12.9 9.2   6.4
PBEPBE_cp_opt 28.6 19.9 16.3   14.1
PBEPBEultrafine_cp   17.3      
PBEPBEultrafine_cp_opt   19.9      
Moller Plesset perturbation MP2_cp 6.0 14.6 10.4   18.6
MP2_cp_opt 18.2 16.0 13.8   19.8
Coupled Cluster CCSD(T)_cp   13.3   dnf dnf
CCSD(T)_cp_opt dnf dnf dnf dnf dnf
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.