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
H2OHCOOH Water formic acid dimer 1 H2O Water HCOOH Formic acid to O-C

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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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 58.5 35.2 31.9     25.3 5.4 -287.1 24.8 24.9
density functional B3LYP 66.3 35.1 27.2   31.3   5.7 28.0 21.0  
B3LYPultrafine 66.3 35.2 28.3           21.2  
M06-2X   dnf       dnf        
PBEPBE 70.3 35.8 27.8       7.1   22.0  
PBEPBEultrafine 70.3 35.8 28.9           22.1  
3-21G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 64.0 39.8 34.2 41.3     10.7 31.2 33.6  
B2PLYP=FULLultrafine                 dnf  
Coupled Cluster CCSD(T) dnf -1822.2 dnf       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 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                 26.0
density functional B3LYP                 23.2
PBEPBE                 24.8
Moller Plesset perturbation MP2                 28.5

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 25.9 30.1 27.8 1.7 21.6
HF_cp_opt 40.1 31.9 30.7 4.8 24.6
density functional B3LYP_cp 22.5 24.1 23.0 1.0 17.8
B3LYP_cp_opt 35.7 27.3 25.8 5.2 21.6
B3LYPultrafine_cp 22.6 24.2 23.1   18.0
B3LYPultrafine_cp_opt 35.7 27.3 26.8   21.8
PBEPBE_cp 22.2 24.2 23.0 2.3 18.0
PBEPBE_cp_opt 35.8 27.2 26.2 6.4 21.8
PBEPBEultrafine_cp 16.0 23.3 22.4   19.2
PBEPBEultrafine_cp_opt 36.0 27.3 27.2   21.8
Moller Plesset perturbation MP2_cp 22.3 28.4 26.5 4.5 28.7
MP2_cp_opt 36.7 32.1 30.4 8.7 31.8
Coupled Cluster CCSD(T)_cp   30.7 34.0 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.