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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Dimethylamine CH3NHCH3 (CH3)2NH2+ dimethylammonium cation

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 622
G3 622
G3B3 641
G4 885
CBS-Q 880

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 1110 976 976 951 941 950 941 941 948 950   945 944 946 946 939 943
density functional BLYP 1099 971 971 949 932 939 918 923 927 938       926 922 911  
B1B95 1099 968 968 944 932 901 922 924 929 936       928 927 919 923
B3LYP 1101 971 971 949 934 940 924 926 931 939   924 923 930 926 917 921
B3LYPultrafine         934   924               926   921
B3PW91 1101 973 973 952 936 943 929 930 935 942       934 931 924 927
mPW1PW91 1101 976 973 951 939 946 932 933 935 942       937 935 924  
M06-2X     962   924         929         917   913
PBEPBE 1099 967 967 946 929 935 918 921 926 934     917 924 920 911 915
PBEPBEultrafine         929                        
PBE1PBE         932                        
HSEh1PBE   970     932   925               927    
TPSSh         940   933     946         935    
wB97X-D     982   942   935   940     936   916 938   934
B97D3                     935            
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 1149 984 984 955 935 948 681 930 938 938   932 923 937 927 917 919
MP2=FULL   984     935 948 931 930 938 940       938 929   921
MP3         941   710                    
MP3=FULL         941   940                    
MP4         939                        
B2PLYP         933         939         926   920
B2PLYP=FULLultrafine         937                        
Configuration interaction CID         943                        
CISD   989     943                        
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   991     941 954 939 938   946       945 937   685
QCISD(T)         940                        
Coupled Cluster CCD         942                 946      
CCSD         942         946         937    
CCSD=FULL         942         949         939    
CCSD(T)         940 953                      
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         951 940 948 940 946 946
density functional B3LYP         948 932 940 927 946 946
Moller Plesset perturbation MP2         952 931 947 929 948 948
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.