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XX.B.2.

Calculated Energies of Hydrogen Bonds (0K)

Dimer H Donor H Acceptor comment
HCONH2CN2H4 formamide aminomethanimine dimer CHONH2 formamide NHCHNH2 aminomethanimine both are donors

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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 80.5 44.4 39.8 35.3   38.1 35.1
density functional B3LYP 112.2 63.1 50.5     51.3 55.1
PBEPBE 126.7 72.3 59.0       55.3
PBEPBEultrafine   72.5          
Moller Plesset perturbation MP2FC 97.8       dnf 47.1  
Coupled Cluster CCSD(T) dnf 59.1 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 38.5 35.8 36.6   32.1
HF_cp_opt 47.5 36.0 37.2   34.5
density functional B3LYP_cp 59.3 48.1 47.6   52.6
B3LYP_cp_opt 65.7 48.6 48.0   46.3
PBEPBE_cp 71.1 56.3 56.0   52.7
PBEPBE_cp_opt 78.2 56.7 56.0   54.6
PBEPBEultrafine_cp   54.4      
PBEPBEultrafine_cp_opt   56.7      
Moller Plesset perturbation MP2_cp 37.4 43.2      
MP2_cp_opt 46.2 43.6   dnf dnf
Coupled Cluster CCSD(T)_cp   34.7 dnf 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.