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
2-Butanamine CH3C(NH2)HCH2CH3 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 851

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 1133 960 960 906 920 915 902 914 911 918 908 909 909 897 905
density functional LSDA 1136 934 934 892 895 886 860 869 863 888   871 858 849  
SVWN   934     895   860                
BLYP 1138 964 964 924 923 915 885 896 891 917   896 885    
B1B95 1125 953 953 904 910 860 880 892 886 903   888 886 872  
B3LYP 1134 959 959 916 919 912 887 898 893 914 885 896 888 875 882
B3LYPultrafine         920                   883
B3PW91 1124 952 952 912 914 906 886 897 891 907   893 887    
mPW1PW91 1123 957 952 910 918 910 890 901 891 907   897 887 876  
M06-2X         912                    
PBEPBE 1128 952 952 912 911 902 876 888 882 903   886 877 864  
PBEPBEultrafine         912                    
PBE1PBE         909                    
HSEh1PBE   949     910               883    
TPSSh         935   907     930     909    
wB97X-D     963   922       900       897   892
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 1189 966 966 915 916 919   900 900 913 901 903 892    
MP2=FULL         917 920 898 899 899            
MP3         917                    
MP3=FULL         917   905                
Configuration interaction CID         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   977                          
Coupled Cluster CCD         920                    
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 906 921 896 913 895 895
density functional B3LYP 918 919 900 902 909 909
Moller Plesset perturbation MP2 915 911 905 903 909 909
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.