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XX.B.2.

Calculated Energies of Hydrogen Bonds (0K)

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 2 H2O Water HCOOH Formic acid to O=C

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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 30.9 15.9 13.7 11.4 10.8 -303.5 10.5
density functional B3LYP 40.6 20.7 14.6   12.5 14.4 11.7
B3LYPultrafine   20.7 14.7        
PBEPBE 44.9 23.4 16.5   14.2   13.2
PBEPBEultrafine   23.4          
Moller Plesset perturbation MP2FC 33.4 21.0 17.5   16.6 14.9 dnf
Coupled Cluster CCSD(T)   20.2 dnf   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       13.4 21.2  
density functional B3LYP       16.2 23.0  
Moller Plesset perturbation MP2FC       17.3 20.3  
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 -0.7 9.3 10.5 7.0 7.7
HF_cp_opt 13.3 11.4 12.5 10.4 10.3
density functional B3LYP_cp -2.5 7.9 9.5 7.4 2.3
B3LYP_cp_opt 12.5 11.5 13.1 dnf dnf
B3LYPultrafine_cp   8.0 9.6    
B3LYPultrafine_cp_opt   11.6 13.4    
PBEPBE_cp -2.2 9.0 10.7 9.1 8.5
PBEPBE_cp_opt 12.2 12.7 14.8 13.1 13.2
PBEPBEultrafine_cp   8.2      
PBEPBEultrafine_cp_opt   12.7      
Moller Plesset perturbation MP2_cp -9.1 7.1 9.4 9.9 18.2
MP2_cp_opt 8.9 11.3 13.1 14.1 dnf
Coupled Cluster CCSD(T)_cp   6.7   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.