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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
diethylamine NH(C2H5)2 NC4H12+ tetramethyl ammonium cation

Bonding changes

Bond type H-C changed by +2
Bond type C-N changed by +2
Bond type H-N lost 1
Bond type C-C lost 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 887
G3 885
G3B3 885
CBS-Q 882

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 1132 980 980 931 933 934 924 930 930 936 929 926 928 920 925
density functional LSDA 1136 956 956 918 913 910 888 892 891 912 886 895 887 881 883
SVWN   956     913 910 888 892 891 912   895 887 881 883
BLYP 1132 972 972 938 931 929 904 909 908 931 901 910 903    
B1B95 1118 974 974 932 925 925 908 914 913 925 910 909 910 900 907
B3LYP 1130 973 973 935 930 928 908 913 912 930 907 913 908 900 904
B3LYPultrafine         931             913 909 900 905
B3PW91 1122 970 970 933 927 925 909 914 913 926 909 912 909    
mPW1PW91 1122 971 971 933 928 926 910 915 914 927 910 912 910 903 907
M06-2X 1138 975 3990 937 931 930 915 920 920 931 918 918 915 910 913
PBEPBE 1126 967 967 931 923 921 900 905 904 922 899 905 900 891 895
PBEPBEultrafine         924             905 900 892 896
PBE1PBE 1124 970 970 930 925 925 907 912 911 924 907 910 907 900 904
HSEh1PBE 1124 969 969 930 925 923   912 911 924 907 910 908 900 904
TPSSh         944   926     944     926    
wB97X-D     986   940   922   926   923 954 923   920
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 1190 990 990 946 939 947 929 928 932 943 935 932 925 917 919
MP2=FULL 1190 990 990 946 940 948 930 927 932 952 935 933 927 919 923
MP3         939   918                
MP3=FULL         940   934                
MP4   998     944       938   547 939      
MP4=FULL   999     945       939            
Configuration interaction CID   992 992 947 941     933              
CISD   993 993 948 941     934              
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   998 998 953 942 951 935 932 938 547 942 938 536 924  
QCISD(T)         944           942 939      
Coupled Cluster CCD   996 996 951 941 950 935 932 938 546 942 937 932    
CCSD         942           942 937 536    
CCSD=FULL         943           943 939      
CCSD(T)         944           942 939      
CCSD(T)=FULL                     549 940      
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 933 938 922 930 922 921
density functional B3LYP 940 936 921 918 930 930
Moller Plesset perturbation MP2 950 940 941 933 944 944
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.