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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
(E)-2-Butenenitrile C4H5N C4H6N+ pyrrole, beta-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 G3B3 881
G4 844

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1093 876 876 889 879 891 882 868 879 892   875 882 881 882 880
density functional LSDA 1136 941 941 948 945 954 938 921 931 958     948 934 940  
BLYP 1064 885 885 891 887 897 876 864 873 898     889 872 877  
B1B95 1083 901 901 909 913 887 902 890 899 920     909 911 912 909
B3LYP 1078 893 893 902 897 907 890 876 886 908   879 899 886 891 883
B3LYPultrafine         897                     883
B3PW91 1088 912 912 921 916 926 914 900 910 929     920 912 916  
mPW1PW91 1094 921 916 925 925 935 923 909 915 933     928 917 920  
M06-2X     896   892                      
PBEPBE 1086 911 911 916 913 923 906 895 905 926     916 905 908  
PBEPBEultrafine         913                      
PBE1PBE         921                      
HSEh1PBE   914     918   916             914    
TPSSh         914   911     925       909    
wB97X-D     915   919       910     906   913   911
B97D3   905     909   904   902   898 895   901   899
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1003 834 834 833 869 886 662 856 871 888   866 1042 875   871
MP2=FULL         869 887 873 858 873         879    
MP3         893   712                  
MP3=FULL         894   899                  
B2PLYP         884                 879    
Configuration interaction CID         893                      
CISD         892                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   867     673                      
Coupled Cluster CCD         884                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 904 893 897 876 891 891     880
density functional B3LYP 915 907 906 890 909 909     885
PBEPBE                 904
Moller Plesset perturbation MP2 838 873 833 863 828 827     873
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.