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Calculated Energies of Hydrogen Bonds (0K)

17 01 17 14 53
Dimer H Donor H Acceptor comment
H2OH2O water dimer H2O Water 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
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 14.1 34.6 34.6 dnf 15.4 15.1 12.8 dnf dnf 13.5 8.9 9.0 12.1 16.0 dnf 9.4 dnf 8.4 8.3   8.5
density functional B3LYP 35.6 47.7 47.8 30.3 23.7 22.7 15.7 36.0 32.0 29.9   11.4 16.2 34.6 17.1 13.6 11.2 10.5 10.7    
B3LYPultrafine   47.8     21.9 31.6 15.7 36.1       11.3 16.2 34.6 16.9   11.2 10.6      
B3PW91       dnf     dnf dnf         dnf       dnf        
mPW1PW91       dnf     dnf dnf dnf       dnf dnf     dnf dnf      
M06-2X                     dnf                    
PBEPBE 43.7 59.0 59.6 33.8 24.8 35.5 18.1 39.9 35.6 33.7   13.6 18.8 30.9 20.1   13.2 12.7      
PBEPBEultrafine   58.9     24.8 35.5 18.1 39.9       13.5 18.8 38.7 20.1   13.3 12.6      
B97D3                                         dnf
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 14.9 40.1 40.1 25.0 21.6 20.7 17.3 dnf 20.8 20.5   13.5 15.4 22.3 17.2 14.7 13.6 13.3 13.1 25.5  
MP2=FULL 14.6 40.2 40.3 25.2 21.8 20.9 dnf dnf 21.0 20.7     15.5 22.4 17.7 14.8 dnf 14.9 dnf    
MP3=FULL       dnf       dnf dnf         dnf              
MP4   37.8     20.4       19.9       14.7 21.3 16.6   22.2 13.2      
B2PLYP=FULLultrafine                                   dnf      
Configuration interaction CID         dnf     dnf                          
CISD               dnf                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   36.9 37.0 23.5 19.4 18.7 15.9 21.3 18.7 18.1     13.8 20.0 15.1   12.5 12.2      
QCISD(T)=FULL             dnf                       dnf    
QCISD(TQ)             dnf               dnf dnf   dnf dnf    
QCISD(TQ)=FULL                             dnf dnf   dnf dnf    
Coupled Cluster CCD   36.1 36.3 23.0 19.0 18.2 15.6 20.8 18.1 17.6     13.6 19.4 15.0   12.3 12.1      
CCSD                         dnf dnf     dnf dnf dnf    
CCSD=FULL                                     dnf    
CCSD(T)   36.9     19.8 19.3 16.6 22.0       13.0 dnf 20.6 16.1 dnf 13.6 13.2 12.9    
CCSD(T)=FULL                             dnf            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 21.3 dnf dnf dnf dnf 21.8     9.5
density functional B3LYP 26.2 16.9 28.1 19.2 28.6 28.6     13.4
PBEPBE                 16.0
Moller Plesset perturbation MP2 dnf 17.8 24.6 18.5 24.3 dnf     14.3

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 13.8 11.5 10.2 7.9 8.0
HF_cp_opt -198460.9 -199574.4 -199627.5 -199700.3 -199706.0
density functional B3LYP_cp 13.1 8.0 12.2 9.7 9.8
B3LYP_cp_opt -199480.5 -200621.2 -200686.2 -200765.1 -200770.6
B3LYPultrafine_cp -2.0 6.3 12.1 9.7 9.9
B3LYPultrafine_cp_opt 19.9 14.6 13.2 10.5 10.4
PBEPBE_cp -2.7 8.1 14.1 12.1 11.5
PBEPBE_cp_opt -199250.8 -200394.6 -200462.2 -200539.2 -200545.0
PBEPBEultrafine_cp -2.8 7.9 14.1 12.0 11.4
PBEPBEultrafine_cp_opt 22.1 11.1 15.3 12.4 12.4
Moller Plesset perturbation MP2_cp 6.9 12.2 10.6 10.6 11.4
MP2_cp_opt -199102.9 -200555.0 -200690.4 -201089.8 -201115.4
Coupled Cluster CCSD(T)_cp 4.2 10.6 9.8 10.0 11.2
CCSD(T)_cp_opt dnf -200613.4 -200749.8 -201159.9 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.