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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
(Z)-2-Butenenitrile C4H5N C4H6N+ pyrrole, alpha-protonated

Bonding changes

Bond type C#N lost 1
Bond type C-N gained 1
Bond type C=N gained 1
Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3 630
G3B3 648
G4 859
CBS-Q 853

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 1118 901 901 919 909 921 912 899 908 922 903 911 911 911 909
density functional LSDA 1154 951 951 963 960 968 952 935 944 972   961 946 953  
SVWN   951     960   952                
BLYP 1086 904 904 914 910 919 898 886 894 920   908 893 898  
B1B95 1104 917 917 929 934 907 922 910 918 940   928 930 932 928
B3LYP 1101 913 913 925 920 930 913 899 908 931 901 920 908 913 905
B3LYPultrafine         920                   905
B3PW91 1111 929 929 943 938 948 936 922 930 950   940 932 936  
mPW1PW91 1116 938 934 947 947 957 944 931 935 954   948 937 940  
M06-2X         911                    
PBEPBE 1107 926 926 936 933 942 925 914 923 945   933 923 926  
PBEPBEultrafine         933                    
PBE1PBE         942                    
HSEh1PBE   931     940   937           933    
TPSSh         937   934     948     931    
wB97X-D     931   940   936   930   925 940 932   930
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 1014 846 846 850 886 904 680 872 887 905 882 890 891   886
MP2=FULL         887 905 891 873 889       896    
MP3         910   730                
MP3=FULL         911   917                
B2PLYP         906               900    
B2PLYP=FULLultrafine         921                    
Configuration interaction CID         915                    
CISD         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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   879     691                    
Coupled Cluster CCD         899                    
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 937 925 927 906 921 921
density functional B3LYP 941 933 929 913 931 931
Moller Plesset perturbation MP2 857 891 849 880 842 841
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.