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XX.B.2.

Calculated Energies of Hydrogen Bonds (0K)

Dimer H Donor H Acceptor comment
H2OH2O water dimer H2O Water 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 cc-pVTZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 34.7 15.4 21.1 8.9 8.2 129.4     16.8 8.4 8.4  
density functional B3LYP 48.6 22.5 15.8   11.4 132.4     13.7 10.4 10.8  
B3LYPultrafine 48.6 22.4 15.7   11.3         10.6    
PBEPBE 58.9 26.8 18.2   13.6         12.8    
PBEPBEultrafine 58.9 26.9 18.0   13.5         12.6    
Moller Plesset perturbation MP2FC 40.1 21.5 17.3   13.5 131.3 22.3 25.5   13.2   25.5
Quadratic configuration interaction QCISD             20.0          
Coupled Cluster CCD             19.4          
CCSD(T) 37.6 19.9 16.6   13.0         13.1    
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       13.3 21.8  
density functional B3LYP       19.1 28.6  
Moller Plesset perturbation MP2FC       18.5 24.3  
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 13.9 11.5 18.5 7.1 8.0
HF_cp_opt 17.6 11.8 11.1 8.2 8.1
density functional B3LYP_cp 10.1 6.3 12.2 9.8 9.7
B3LYP_cp_opt 19.8 14.7 13.2 10.5 10.3
B3LYPultrafine_cp -5.1 6.2 12.1 9.7 9.9
B3LYPultrafine_cp_opt 19.8 14.6 13.2 10.5 10.4
PBEPBE_cp -2.8 8.1 14.2 12.1 11.6
PBEPBE_cp_opt 22.3 16.8 15.3 12.6 12.7
PBEPBEultrafine_cp -2.8 7.9 14.1 12.0 11.4
PBEPBEultrafine_cp_opt 22.1 11.1 15.2 12.4 12.4
Moller Plesset perturbation MP2_cp 6.9 12.2 10.6 10.6 11.3
MP2_cp_opt 14.7 13.5 12.5 11.3 11.7
Coupled Cluster CCSD(T)_cp 4.8 10.7 9.8 10.0 11.1
CCSD(T)_cp_opt 12.5 12.1 11.7 10.8 11.3
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.