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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Acetaldehyde CH3CHO CH3CHOH+ acetaldehyde, protonated

Bonding changes

Bond type C=O lost 1
Bond type C-O gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 571
G3 573
G3B3 585
G4 732
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 956 787 787 778 778 798 788 774 794 802 788 794 797 790 794
density functional LSDA 938 765 765 752 760 774 755 743 761 778   769 762 756  
SVWN   765     760   755                
BLYP 938 776 776 764 772 786 764 756 773 791   779 772 765  
B1B95 925 766 766 755 770 750 765 753 771 785   775 780 773  
B3LYP 935 775 775 764 771 787 769 758 776 791 767 781 776 770 773
B3LYPultrafine         771               777   773
B3PW91 933 777 777 767 774 790 776 763 781 795   785 784 777 781
mPW1PW91 933 780 776 766 777 793 779 766 782 795   788 787 777  
M06-2X     -1483   762         781     769   766
PBEPBE 937 774 774 763 771 786 767 758 775 791   780 776 768 771
PBEPBEultrafine         771                    
PBE1PBE         771                    
HSEh1PBE   774     771   772           781    
TPSSh         776   776     795     784    
wB97X-D     780   777   778   783   777 780 787   783
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 937 755 755 736 748 772 606 739 766 770 757 767 763 751 755
MP2=FULL   755     748 772 755 739 766 771   768 765   758
MP3         763   797                
MP3=FULL         763   772                
MP4         754                    
B2PLYP         762         783     771   766
B2PLYP=FULLultrafine         773                    
Configuration interaction CID         767                    
CISD   623     767                    
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   770     763 785 770 754 780 784   781 778   771
QCISD(T)         759                    
Coupled Cluster CCD         761             780      
CCSD         762         784     778    
CCSD=FULL         762         784     780    
CCSD(T)         759 782                  
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 778 778 776 776 777 777
density functional B3LYP 765 771 759 764 763 763
Moller Plesset perturbation MP2 735 745 729 740 732 731
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.