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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
allene CH2CCH2 C3H5+ Allyl cation

Bonding changes

Bond type C=C changed by -1
Bond type H-C changed by +1
Bond type C-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 571
G3 568
G3B3 580
G4 727
CBS-Q 711

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 987 810 810 827 835 839 828 826 828 837   823 824 830 826 828 825
density functional LSDA 883 722 722 732 732 734 718 711 712 729       720 710 715  
BLYP 923 777 777 786 788 791 771   768 785       773 764    
B1B95 906 760 760 771 778 757 763 759 761 772       763 763    
B3LYP 926 777 777 788 791 794 777 772 774 788   769 769 778 771 773 769
B3LYPultrafine         791                       769
B3PW91 919 770 770 783 785 787 775 770 772 783       775 769    
mPW1PW91 921 774 771 784 789 791 778 774 773 785       779 774 774  
M06-2X     752   765                        
PBEPBE 911 762 762 772 773 775 759 755 757 771     752 760 753 755 751
PBE1PBE         781                        
HSEh1PBE   767     781                   765    
TPSSh         797   786     795         781    
wB97X-D     776   793   783   779     776   783 778   777
B97D3   790     803   789   788   781       784   782
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 953 767 767 778 777 792 629 759 770 772   769 757 774 760 763  
MP2=FULL   766     776 791 775 758 769         774      
MP3         784                        
MP3=FULL         783   786                    
MP4         782                        
B2PLYP         790                        
Configuration interaction CID         796                        
CISD   626     796                        
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   762     782 798 785 768 781         785 774    
QCISD(T)         780                        
Coupled Cluster CCD         780                 783      
CCSD         782                        
CCSD(T)         780                 782 769    
CCSD(T)=FULL         779                 782 768    
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         856 864 827 832 822 821
density functional B3LYP         815 820 789 791 782 783
Moller Plesset perturbation MP2         799 801 772 772 764 763
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.