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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Ethylamine CH3CH2NH2 (CH3)2NH2+ dimethylammonium cation

Bonding changes

Bond type H-C changed by +1
Bond type C-N changed by +1
Bond type C-C lost 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 591
G3 590
G3B3 608
G4 854
CBS-Q 849

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 1101 951 951 917 918 921 911 916 918 923 915 918 916 907 913
density functional LSDA 1099 931 931 899 890 890 868 875 874 888   879 868 859  
SVWN   931     890   868                
BLYP 1095 954 954 925 914 915 891 900 899 915   902 893 881  
B1B95 1091 946 946 915 908 874 892 899 898 909   900 897 887 892
B3LYP 1095 952 952 922 914 915 895 902 902 915 895 904 897 886 891
B3LYPultrafine         914   895           897   891
B3PW91 1093 950 950 922 914 915 899 905 904 914   906 901 891 896
mPW1PW91 1092 953 949 921 917 918 901 907 904 914   909 904 891  
M06-2X     -1002   903         904     889   884
PBEPBE 1093 948 948 920 908 909 888 896 896 908   897 890 879 883
PBEPBEultrafine         908                    
PBE1PBE         910                    
HSEh1PBE   947     909   894           896    
TPSSh         923   908     924     910    
wB97X-D     957   919   903   909   904 885 907   902
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 1141 958 958 920 908 917 647 900 903 907 899 905 893 881 884
MP2=FULL   958 958 920 909 918 898 900 903 909   906 895   886
MP3         914   930                
MP3=FULL         914   907                
MP4   965     913                    
B2PLYP         911         912     896   888
B2PLYP=FULLultrafine         916                    
Configuration interaction CID   963 963 927 917     912              
CISD   964 964 928 917     912              
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   967 967 930 915 925 907 909 913 916   915 904   897
QCISD(T)         916                    
Coupled Cluster CCD   966 966 929 916 925 908 909       915      
CCSD         916         916     904    
CCSD=FULL         916         918     907    
CCSD(T)         915                    
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 920 920 913 915 911 911
density functional B3LYP 923 913 910 903 917 917
Moller Plesset perturbation MP2 919 905 911 899 913 912
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.