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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1017 795 795 764 776 796 781 772 790 804   781 792 793 794 782 790
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   761 771 787 776 762 767
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 780 780 752 766 782 760 753 769 789       779 767 761 761
PBEPBE 1005 789 789 756 773 789 759 759 776 796     770 786 775 760 765
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   773   789   778       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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1021 779 779 734 751 777 750 747 774 777   756 761 780 766 747 753
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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                 791 780 759 662
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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.