return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Energies of Hydrogen Bonds (0K)

17 01 17 14 53
Dimer H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O Water CH3OH Methyl alcohol

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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** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 36.3 16.3 21.7     10.8   13.7     10.1 dnf
density functional B3LYP 50.8 22.2 17.8   20.6     18.1     13.0  
B3LYPultrafine 50.7 22.3 17.8               13.0  
PBEPBE 56.3 25.7 20.3               14.9  
PBEPBEultrafine 56.4 25.9 20.3               15.0  
3-21G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 41.3 23.7 21.1 25.6       19.2   20.2 17.6  
3-21G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD                 21.7      
Coupled Cluster CCD                 20.8      
CCSD(T)   22.0 -1518.9       dnf       dnf  
3-21G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Energies in kJ mol-1
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF       14.4 24.3       10.9
density functional B3LYP       19.7 30.3       15.0
PBEPBE                 17.5
Moller Plesset perturbation MP2       21.9 28.2       17.8

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 6.4 11.6 18.2   8.2
HF_cp_opt 18.1 12.4 12.7   9.8
density functional B3LYP_cp 2.0 9.6 9.6   6.5
B3LYP_cp_opt 18.9 14.5 15.4   12.7
B3LYPultrafine_cp 2.0 9.8 9.7   6.6
B3LYPultrafine_cp_opt 19.1 14.5 15.4   12.8
PBEPBE_cp 2.7 10.6 10.8   7.1
PBEPBE_cp_opt 20.4 16.1 17.4   14.7
PBEPBEultrafine_cp -1.0 11.1 12.5   9.3
PBEPBEultrafine_cp_opt 20.0 16.1 17.5   14.8
Moller Plesset perturbation MP2_cp -2.1 10.4 10.6   12.9
MP2_cp_opt 14.7 14.5 15.4   22.7
Coupled Cluster CCSD(T)_cp   8.8 18.0 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.