National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

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 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1138 964 964 911 927 922 909 921 917 925 914 915 915 904 912
density functional LSDA 1137 934 934 894 903 894 868 876 870 895   878 866 857  
SVWN   934     903   868                
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 965 965 923 926 919 895 905 900 920 892 903 895 882 889
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         919                    
PBEPBE 1133 958 958 919 918 910 884 895 889 910   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       920           909
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 1193 971 971 921 923 926   906 906 920 908 909      
MP2=FULL         924 927 906 905 906            
MP3         923                    
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) TZVP 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) 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 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.