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XX.B.2.

Calculated Energies of Hydrogen Bonds (0K)

Dimer H Donor H Acceptor comment
H2OCH3OCH3 water dimethylether dimer H2O Water CH3OCH3 Dimethyl ether

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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 aug-cc-pVTZ
hartree fock HF 35.7 15.4 14.4 10.7   -261.5 10.0
density functional B3LYP 48.3 20.7 17.4     19.5 13.0
B3LYPultrafine   20.7 17.3        
PBEPBE 52.8 23.1 19.8       14.5
PBEPBEultrafine   23.1          
Moller Plesset perturbation MP2FC 42.1 23.3 27.7     26.5  
Coupled Cluster CCSD(T) dnf dnf 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 4.9 10.0 10.7   7.7
HF_cp_opt 18.0 11.5 12.4   9.6
density functional B3LYP_cp 2.8 8.9 10.6   6.5
B3LYP_cp_opt 17.7 12.8 15.0   12.6
B3LYPultrafine_cp   8.9 10.7    
B3LYPultrafine_cp_opt   12.9 15.0    
PBEPBE_cp 2.6 9.5 11.5   6.7
PBEPBE_cp_opt 18.0 14.2 17.1   14.4
PBEPBEultrafine_cp   9.1      
PBEPBEultrafine_cp_opt   14.1      
Moller Plesset perturbation MP2_cp -2.9 10.2 20.1    
MP2_cp_opt dnf dnf dnf dnf dnf
Coupled Cluster CCSD(T)_cp   11.0 15.9 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.