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
methyl amine CH3NH2 CH3NH3+ protonated methylamine

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 852
G3 854
G3B3 855
G4 856
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1083 949 949 921 912 921 910 914 918 920 914 919 915 913 907 911 911
density functional LSDA 1088 940 940 908 893 897 875 884 885 893   889 877   867 869  
SVWN                     875            
BLYP 1074 953 953 926 908 914 890 901 902 911   904 894        
B1B95 1076 949 949 922 909 913 896 876 905 910   906 901   893 895  
B3LYP 1077 952 952 925 909 915 895 903 906 913 897 907 899 895 888 891 892
B3LYPultrafine         909                     891  
B3PW91 1078 955 955 929 913 918 902 908 910 916   912 905        
mPW1PW91 1079 954 954 928 912 918 902 908 911 916   911 905        
M06-2X     900                            
PBEPBE 1078 952 952 926 907 913 892 901 903 910   904 896        
PBE1PBE         909                        
TPSSh         916   905     919     909        
wB97X-D     960   917       914       910     904  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1120 962 962 928 909 921   907 911 910 904 913 898 892 886 888  
MP2=FULL 1120 962 962 928 910 922 902 907 912 912   914 901     891  
MP3         914                        
MP3=FULL         915   910                    
MP4   966     913       915                
B2PLYP                         898        
Configuration interaction CID   965 965 934 916     915                  
CISD   966 966 934 915     914                  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   968 968 935 915 926 909 913 918 916   920 907        
QCISD(T)         914             918     891    
Coupled Cluster CCD   967 967 935 915 927 910 914 918 917   920 908   896 899  
CCSD(T)         914             919 904   892    
CCSD(T)=FULL         914                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 919 910 917 911 915 915
density functional B3LYP 920 905 914 901 918 918
Moller Plesset perturbation MP2 921 903 916 901 917 917
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.