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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
2-Propanamine, 2-methyl- C(CH3)3NH2 NC4H12+ tetramethyl ammonium cation

Bonding changes

Bond type H-C changed by +3
Bond type C-N changed by +3
Bond type H-N lost 2
Bond type C-C lost 3
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3 416
G3B3 443
CBS-Q 830

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 1122 943 943 894 910 905 893 905 900 909   898 897 898 900 888 896
density functional BLYP 1126 949 949 914 913 905 877 887 882 907       886 877    
B1B95 1113 934 934 893 900 849 870 881 875 893       877 876 863  
B3LYP 1121 943 943 905 909 901 878 888 882 903   876 875 886 879 866 873
B3LYPultrafine         910                   880   874
B3PW91 1112 935 935 901 904 896 876 886 880 897       883 878    
mPW1PW91 1110 939 934 898 907 899 880 890 879 896       886 877 867  
M06-2X     931   896                        
PBEPBE 1115 935 935 900 900 891 866 877 871 892     863 875 867 855  
PBEPBEultrafine         901                        
PBE1PBE         898                        
HSEh1PBE   930     898                   873    
TPSSh         925   897     919         900    
wB97X-D     944   909   881   886     882   881 884   879
B97D3   959     926   895   899   892       896   890
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 1174 941 941 894 896 900 478 878 879 893   881 871 883      
MP2=FULL         896 901 879 877 878                
MP3         900   501                    
MP3=FULL         900   888                    
Configuration interaction CID         907                        
CISD         908                        
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   955     507                        
Coupled Cluster CCD         903                        
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         895 911 885 903 885 884
density functional B3LYP         907 909 890 892 899 898
Moller Plesset perturbation MP2         894 890 881 879 887 887
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.