return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1132 980 980 931 933 934 924 930 930 936   929 926 926 928 920 925
density functional LSDA   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   907 905 913 908 900 904
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 975 975 937 931 930 915 920 920 931   918   918 915 910 913
PBEPBE 1126 967 967 931 923 921 900 905 904 922   899 897 905 900 891 895
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
B97D3                     930            
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 1190 990 990 946 939 947 929 928 932 943   935 923 932 925 917 919
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 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         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.