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
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1099 961 961 935 926 935 924 927 931 934   927 927 931 929 922 926
density functional 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   910 910 919 913 903 907
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     956   914         917         905   900
PBEPBE 1095 964 964 939 921 927 906 914 915 925     906 916 910 900 903
PBEPBEultrafine         921                        
PBE1PBE         923                        
HSEh1PBE   963     923   912               916    
TPSSh         930   919     934         923    
wB97X-D     972   930   919   926     922   901 924   919
B97D3                     920            
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 1135 971 971 939 921 933 663 917 920 923   915 907 923 910 900 901
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 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         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.