return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Dimethylamine CH3NHCH3 CH3CH2NH3+ ethylamine, protonated

Bonding changes

Bond type H-C changed by -1
Bond type H-N changed by +2
Bond type C-N changed by -1
Bond type C-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 635
G3 638
G3B3 656
G4 900
CBS-Q 896

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 1108 986 986 969 949 963 955 951 960 962 958 959 959 954 956
density functional LSDA 1110 970 970 948 925 935 917 919 925 931   925 920 913  
SVWN   970     925   917                
BLYP 1095 982 982 963 941 951 932 936 942 949   941 937 928  
B1B95 1101 982 982 964 944 913 940 940 946 951   945 946 940 941
B3LYP 1099 983 983 965 943 954 938 940 947 952 940 945 942 935 937
B3LYPultrafine         943   938           942   937
B3PW91 1103 989 989 971 949 960 947 947 953 958   951 950 944 946
mPW1PW91 1103 992 989 971 952 963 950 950 954 958   955 954 944  
M06-2X     -968   934         942     933   929
PBEPBE 1102 983 983 966 942 953 936 939 945 951   943 940 932 935
PBEPBEultrafine         942                    
PBE1PBE         946                    
HSEh1PBE   986     945   943           947    
TPSSh         947   944     955     948    
wB97X-D     997   953   951   957   954 932 955   951
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 1143 997 997 974 948 963 696 947 955 954 948 954 944 935 936
MP2=FULL   997     948 964 946 947 956 957   955 947   940
MP3         954   725                
MP3=FULL         954   955                
MP4         950                    
B2PLYP         944         952     943   936
B2PLYP=FULLultrafine         946                    
Configuration interaction CID         954                    
CISD   1000     954                    
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   1002     953 968 952 953   960   959 952    
QCISD(T)         951                    
Coupled Cluster CCD                       960      
CCSD         954         960     952    
CCSD=FULL         954         963     955    
CCSD(T)         951 967                  
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 966 947 966 949 964 964
density functional B3LYP 961 941 957 938 962 962
Moller Plesset perturbation MP2 966 942 963 942 964 964
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.