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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Ethylamine CH3CH2NH2 CH3CH2NH3+ ethylamine, protonated

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 604
G3 605
G3B3 624
G4 870
CBS-Q 865

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 1099 961 961 935 926 935 924 927 931 934 927 931 929 922 926
density functional LSDA 1105 952 952 922 906 910 889 895 896 907   900 890 882  
SVWN   952     906   889                
BLYP 1091 965 965 940 923 928 904 913 914 926   916 909 898  
B1B95 1093 961 961 935 920 886 910 915 916 925   918 915 907 910
B3LYP 1094 964 964 938 923 929 909 916 918 927 910 919 913 903 907
B3LYPultrafine         923   909           913   907
B3PW91 1095 967 967 942 927 932 916 921 923 930   923 919 911 914
mPW1PW91 1095 969 966 941 929 935 919 924 923 930   927 923 911  
M06-2X     -988   914         917     905   900
PBEPBE 1095 964 964 939 921 927 906 914 915 925   916 910 900 903
PBEPBEultrafine         921                    
PBE1PBE         923                    
HSEh1PBE   963     923   912           916    
TPSSh         930   919     934     923    
wB97X-D     972   930   919   926   922 901 924   919
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 1135 971 971 939 921 933 663 917 920 923 915 923 910 900 901
MP2=FULL   971 971 939 922 933 914 917 921 925   923 913   904
MP3         927   945                
MP3=FULL         927   922                
MP4   976     925                    
B2PLYP         921         925     912   904
B2PLYP=FULLultrafine         925                    
Configuration interaction CID   975 975 945 928     926              
CISD   975 975 945 928     926              
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   978 978 946 927 938 921 923 928 930   929 919    
QCISD(T)         927                    
Coupled Cluster CCD   977 977 946   939 922 924       930      
CCSD         927         930     920    
CCSD=FULL         928         932     922    
CCSD(T)         926                    
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 935 926 931 924 929 929
density functional B3LYP 936 922 927 915 933 933
Moller Plesset perturbation MP2 934 917 926 912 929 929
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.