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XX.B.2.

Calculated Energies of Hydrogen Bonds (0K)

Dimer H Donor H Acceptor comment
H2OH2CO water formaldehyde dimer H2O Water H2CO Formaldehyde

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Energies in kJ mol-1
Methods with predefined basis sets
Energies in kJ mol-1
Methods with standard basis sets
STO-3G 3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) TZVP cc-pVDZ aug-cc-pVTZ
hartree fock HF 7.4 27.2 14.2 19.2 9.2 11.1   9.1
density functional B3LYP   37.6 18.6 13.5 11.4 13.3   10.8
B3LYPultrafine   37.6 18.6 13.4 11.5     10.6
PBEPBE   42.2 21.1 15.2 13.1     12.2
PBEPBEultrafine     21.2          
Moller Plesset perturbation MP2FC   31.3 19.5 16.6 15.4 14.3   15.3
Quadratic configuration interaction QCISD             18.6  
Coupled Cluster CCD             17.6  
CCSD(T)   29.6 18.2 16.2 dnf     dnf
Energies in kJ mol-1
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       12.0 18.3  
density functional B3LYP       14.7 dnf  
Moller Plesset perturbation MP2FC       16.5 19.5  
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 0.3 7.6 16.5 6.0 6.7
HF_cp_opt 11.9 10.0 11.2 9.1 15.4
density functional B3LYP_cp -2.4 6.0 8.8 7.6 3.0
B3LYP_cp_opt 11.2 10.4 12.2 10.6 10.5
B3LYPultrafine_cp -2.4 6.0 8.6 7.6 2.8
B3LYPultrafine_cp_opt 11.0 10.6 12.2 10.5 10.5
PBEPBE_cp -2.0 6.9 9.8 8.3 8.6
PBEPBE_cp_opt 11.1 11.2 13.7 12.1 11.9
PBEPBEultrafine_cp   6.5      
PBEPBEultrafine_cp_opt   11.2      
Moller Plesset perturbation MP2_cp -7.9 5.7 9.1 9.5 10.9
MP2_cp_opt 7.7 10.3 12.4 13.0 13.6
Coupled Cluster CCSD(T)_cp -8.2 5.1 8.8 dnf dnf
CCSD(T)_cp_opt dnf 9.6 11.8 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.