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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
1-Propanamine, 2-methyl- C(NH2)H2C(CH3)HCH3 NC4H12+ tetramethyl ammonium cation

Bonding changes

Bond type H-C changed by +3
Bond type C-N changed by +3
Bond type H-N lost 2
Bond type C-C lost 3
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3 440
G3B3 466
CBS-Q 858

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 1138 964 964 911 927 922 909 921 917 925   914 912 915 915 904 912
density functional BLYP 1143 970 970 931 930 922 893 903 899 924       903 893    
B1B95 1130 957 957 911 917 867 888 899 893 910       895 893 880  
B3LYP 1139 965 965 923 926 919 895 905 900 920   892 891 903 895 882 889
B3LYPultrafine         927                       890
B3PW91 1129 957 957 918 921 913 893 903 898 914       900 894    
mPW1PW91 1128 961 956 916 925 917 897 908 898 914       904 894 883  
M06-2X     957   919                        
PBEPBE 1133 958 958 919 918 910 884 895 889 910     880 893 884 871  
PBEPBEultrafine         919                        
PBE1PBE         916                        
HSEh1PBE   954     917                   890    
TPSSh         942   914     937         916    
wB97X-D     966   928   901   906     901   901 903   898
B97D3   983     946   915   920   910       915   909
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 1193 971 971 921 923 926 501 906 906 920   908 895 909      
MP2=FULL         924 927 906 905 906                
MP3         923   521                    
MP3=FULL         924   912                    
Configuration interaction CID         929                        
CISD         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
Quadratic configuration interaction QCISD   982                              
Coupled Cluster CCD         927                        
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         911 927 902 920 901 901
density functional B3LYP         923 925 907 909 916 916
Moller Plesset perturbation MP2         921 917 911 910 914 914
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.