National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
1-Butanamine C(NH2)H2CH2CH2CH3 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 G2 3571
G3 4173
G3B3 870
CBS-Q 3572

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 1135 968 968 912 926 921 909 921 917 924 914 914 915 904 911
density functional LSDA 1140 951 951 908 910 901 877 886 880 904   886 875 867  
SVWN   952     910   877                
BLYP 1138 971 971 931 928 921 893 903 898 923   902 892    
B1B95 1121 965 965 918 919 871 893 905 899     897 896    
B3LYP 1135 967 967 924 926 919 896 906 901 921 894 903 896 884 890
B3LYPultrafine         926                   891
B3PW91 1124 960 960 919 921 913 895 904 899 914   900 895    
mPW1PW91 1124 961 961 918 921 913 895 905 900 914   900 895    
M06-2X     925   925                    
PBEPBE 1129 962 962 921 918 910 886 897 892 911   894 886 874 880
PBEPBEultrafine         919                    
PBE1PBE         918                    
HSEh1PBE   959     918               893    
TPSSh         942   916     937     917    
wB97X-D     973   931       910       907   902
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 1191 978 978 927 929 932 913 915 914 928 917 916   896  
MP2=FULL 1191 978 978 927 930 934 915 915 914 936   917      
MP3         2873                    
MP3=FULL         929   918                
MP4   988     935                    
Configuration interaction CID   980 980 929 932     922              
CISD   982 982 930 933     922              
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   988 988 936 932     920              
Coupled Cluster CCD   985 985 933 931 936 920 919 921 931   922      
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 914 930 904 921 902 902
density functional B3LYP 927 928 909 911 918 918
Moller Plesset perturbation MP2 931 928 921 920 924 924
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.