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
2-Propanamine, 2-methyl- C(CH3)3NH2 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 830

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 1122 943 943 894 910 905 893 905 900 909 898 898 900 888 896
density functional LSDA 1120 914 914 877 881 872 846 854 848 873   856 845 836  
SVWN   913     880   845                
BLYP 1126 949 949 914 913 905 877 887 882 907   886 877    
B1B95 1113 934 934 893 900 849 870 881 875 893   877 876 863  
B3LYP 1121 943 943 905 909 901 878 888 882 903 876 886 879 866 873
B3LYPultrafine         910               880   874
B3PW91 1112 935 935 901 904 896 876 886 880 897   883 878    
mPW1PW91 1110 939 934 898 907 899 880 890 879 896   886 877 867  
M06-2X     896   896                    
PBEPBE 1115 935 935 900 900 891 866 877 871 892   875 867 855  
PBEPBEultrafine         901                    
PBE1PBE         898                    
HSEh1PBE   930     898               873    
TPSSh         925   897     919     900    
wB97X-D     944   909   881   886   882 881 884   879
B97D3   959     926       899           890
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 1174 941 941 894 896 900   878 879 893 881 883      
MP2=FULL         896 901 879 877 878            
MP3         900                    
MP3=FULL         900   888                
Configuration interaction CID         907                    
CISD         908                    
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   955                          
Coupled Cluster CCD         903                    
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 895 911 885 903 885 884
density functional B3LYP 907 909 890 892 899 898
Moller Plesset perturbation MP2 894 890 881 879 887 887
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.