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XX.B.2.

Calculated Energies of Hydrogen Bonds (0K)

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 1 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 28.3 9.5 8.0 5.3 4.9 -309.9 4.9
density functional B3LYP 39.5 13.3 8.4   5.7 8.5 5.2
B3LYPultrafine   13.4 8.5        
PBEPBE 44.0 15.9 10.0   7.1   6.5
PBEPBEultrafine   15.9          
Moller Plesset perturbation MP2FC 34.3 15.1 12.7   10.7 10.7 15.8
Coupled Cluster CCSD(T) dnf -1846.3 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 -2.8 4.5 4.8 1.3 1.7
HF_cp_opt 9.9 6.3 6.8 4.8 4.7
density functional B3LYP_cp -4.3 2.4 3.2 1.0 1.2
B3LYP_cp_opt 8.9 5.6 6.9 5.2 5.0
B3LYPultrafine_cp   2.5 3.3    
B3LYPultrafine_cp_opt   5.5 7.0    
PBEPBE_cp -4.2 3.4 4.3 2.3 2.4
PBEPBE_cp_opt 9.5 6.4 8.4 6.4 6.1
PBEPBEultrafine_cp   2.5      
PBEPBEultrafine_cp_opt   6.4      
Moller Plesset perturbation MP2_cp -7.4 3.7 5.0 4.5 11.0
MP2_cp_opt 7.1 7.4 8.9 8.7 14.0
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.