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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
1-Butanamine C(NH2)H2CH2CH2CH3 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

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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1135 968 968 912 926 921 909 921 917 924   914 914 915 904 911 911
density functional BLYP 1138 971 971 931 928 921 893 903 898 923     902 892      
B1B95 1121 965 965 918 919 871 893 905 899       897 896      
B3LYP 1135 967 967 924 926 919 896 906 901 921   894 903 896 884 890  
B3LYPultrafine         926                     891  
B3PW91 1124 960 960 919 921 913 895 904 899 914     900 895      
mPW1PW91 1124 961 961 918 921 913 895 905 900 914     900 895      
M06-2X     968   925                        
PBEPBE 1129 962 962 921 918 910 886 897 892 911     894 886 874 880  
PBEPBEultrafine         919                        
PBE1PBE         918                        
HSEh1PBE   960     918                 893      
TPSSh         942   916     937       917      
wB97X-D     973   931   905   910     905 905 907   902  
B97D3   989     949   919   924   915 916   919   913  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1191 978 978 927 929 932   915 914 928   917 916   897    
MP2=FULL 1191 978 978 927 930 934 915 915 914 936     917        
MP3         2873   525                    
MP3=FULL         929   918                    
MP4   988     935                        
Configuration interaction CID   980 980 929 932     922                  
CISD   982 982 930 933     922                  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   988 988 936 932     920                  
Coupled Cluster CCD   985 985 933 931 936 920 919 921 931     922        
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 914 930 904 921 902 902     912
density functional B3LYP 927 928 909 911 918 918     892
PBEPBE                 882
Moller Plesset perturbation MP2 931 928 921 920 924 924     905
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.