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XX.B.2.

Calculated Energies of Hydrogen Bonds (0K)

Dimer H Donor H Acceptor comment
HCOOHH2O Formic acid water dimer HCOOH Formic acid 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 aug-cc-pVTZ
hartree fock HF 74.3 35.2 -122.8 23.2 22.4 -284.3 22.3
density functional B3LYP 109.9 51.7 34.6   29.7 36.0 28.8
B3LYPultrafine   51.8 34.7        
PBEPBE 131.0 61.0 40.4   35.6   34.4
PBEPBEultrafine   61.0          
Moller Plesset perturbation MP2FC 86.8 48.3 36.4   34.1 34.6 18.1
Coupled Cluster CCSD(T)   45.3     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 24.6 26.1 -127.7 18.2 19.5
HF_cp_opt 43.4 27.4 26.0 21.9 21.8
density functional B3LYP_cp 36.6 33.9 28.5 24.8 25.8
B3LYP_cp_opt 52.5 35.8 31.3 28.2 28.4
B3LYPultrafine_cp   34.0 28.6    
B3LYPultrafine_cp_opt   35.8 31.3    
PBEPBE_cp 47.5 40.7 33.6 30.9 31.3
PBEPBE_cp_opt 63.2 42.3 36.4 33.6 33.9
PBEPBEultrafine_cp   39.7      
PBEPBEultrafine_cp_opt   42.3      
Moller Plesset perturbation MP2_cp 17.1 28.3 24.0 25.9 38.8
MP2_cp_opt 38.2 31.1 28.2 -204.6 dnf
Coupled Cluster CCSD(T)_cp   25.6   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.