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XX.B.2.

Calculated Energies of Hydrogen Bonds (0K)

Dimer H Donor H Acceptor comment
NH3NH3 Ammonia Dimer NH3 Ammonia NH3 Ammonia

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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,2pd) TZVP cc-pVDZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 15.1 7.3 5.4 2.8 4.8     3.1 3.0
density functional B3LYP 27.6 12.0 dnf 5.0 8.6   6.9 4.9 4.8
B3LYPultrafine 27.6 11.9 8.4 5.0       4.7  
PBEPBE 34.2 15.2 -36.4 7.7       7.5  
PBEPBEultrafine 34.1 15.1 18.7 9.6       7.3  
Moller Plesset perturbation MP2FC 21.8 12.4 10.3 8.0 9.2     -42.1  
Quadratic configuration interaction QCISD           11.3      
Coupled Cluster CCD           11.0      
CCSD(T) 21.3 11.6 16.5            
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 -1.8 3.2 4.8 2.6 2.9
HF_cp_opt 5.3 -131.8 4.4 2.9 3.0
density functional B3LYP_cp 0.8 4.7 4.2 4.6 4.4
B3LYP_cp_opt 10.7 7.8 6.6 4.7 4.7
B3LYPultrafine_cp -2.0 4.7 3.8 2.3 2.1
B3LYPultrafine_cp_opt 10.6 7.8 6.6 4.7 4.6
PBEPBE_cp 5.1 7.4 -44.5 7.0 6.8
PBEPBE_cp_opt 14.9 10.6 9.6 7.3 7.3
PBEPBEultrafine_cp 5.2 7.3 15.1 9.0 6.6
PBEPBEultrafine_cp_opt 14.9 10.5 9.6 9.2 7.2
Moller Plesset perturbation MP2_cp -5.0 3.9 5.1 6.8 -43.9
MP2_cp_opt 6.3 7.0 6.6 6.8 7.2
Coupled Cluster CCSD(T)_cp -5.3 3.2 10.1 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.