National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Carbonic acid H2CO3 H3CO3+ carbonic acid, protonated

Bonding changes

Bond type C-O changed by +1
Bond type H-O changed by +1
Bond type C=O lost 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 730
G3 731
G3B3 732
G4 733
CBS-Q 726

Proton Affinities in kJ/mol
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1017 795 795 764 785 796 781 772 790 804 781 793 794 782 790
density functional LSDA 1004 785 785 748 762 777 747 744 761 783   775 760 748 752
BLYP 1004 792 792 757 774 789 754 758 773 795   786 770    
B1B95 997 789 789 758 773 773 766 763 779 797   787 780 767 773
B3LYP 1003 792 792 758 774 790 761 760 777 797 761 787 776 762 767
B3LYPultrafine         774                   767
B3PW91 1002 792 792 760 776 793 769 765 782 800   790 783    
mPW1PW91 1002 791 791 760 776 793 769 765 782 800   790 784 770 777
M06-2X 1001 780 766 752 766 782 760 753 769 789   779 767 761 761
PBEPBE 1005 789 789 756 773 789 759 759 776 796   786 775 760 765
PBE1PBE         774                    
HSEh1PBE 1003 790 790 758 774 790   762 780 798   788 781 768 773
TPSSh         777   768     799     782    
wB97X-D     796   778   771   784   774 771 787   781
B97D3   797     785       789           780
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1021 779 779 734 751 777 750 747 774 777 756 780 766 747 753
MP2=FULL 1021 779 779 735 752 778 751 747 775 778   781 769 748 756
MP3         765                    
MP3=FULL         765   770                
MP4   783     757       780       771    
Configuration interaction CID   794 794 755 768     765              
CISD   794 794 755 768     765              
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   792 792 750 764 790 765 759 787 790   792 780 762 769
QCISD(T)         761             791 776    
Coupled Cluster CCD   791 791 749 764 790 767 760 788 790   793 781 764 770
CCSD         764             793 781    
CCSD(T)         761             791 776 758 763
CCSD(T)=FULL         762             791 780 759  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 761 767 761 767 766 766
density functional B3LYP 746 758 746 758 753 753
Moller Plesset perturbation MP2 722 735 720 733 727 726
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.