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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
(E)-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 631
G3B3 649
G4 860
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1117 901 901 918 908 920 911 897 907 921   902 908 910 909 910 908
density functional LSDA 1155 955 955 965 963 971 954 938 946 975       963 949 956  
BLYP 1086 904 904 913 909 918 897 885 894 919       908 892 897  
B1B95 1104 919 919 930 934 908 923 910 919 940       929 931 932 929
B3LYP 1101 913 913 925 920 930 913 899 908 930   901 907 920 907 912 905
B3LYPultrafine         920                       905
B3PW91 1110 930 930 943 938 948 936 922 931 950       940 932 936  
mPW1PW91 1116 939 935 948 947 957 944 931 936 955       949 937 941  
M06-2X     912   911                        
PBEPBE 1107 928 928 936 933 942 925 914 923 945     922 934 923 926  
PBEPBEultrafine         933                        
PBE1PBE         943                        
HSEh1PBE   933     940   937               934    
TPSSh         937   934     948         931    
wB97X-D     933   941   937   931     927   941 934   932
B97D3                     919            
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1014 847 847 850 886 904 681 873 888 906   883 891 1059 893   889
MP2=FULL         887 905 891 874 889           897    
MP3         910   730                    
MP3=FULL         911   917                    
B2PLYP         906                   900    
B2PLYP=FULLultrafine         920                        
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         934 923 926 905 921 921
density functional B3LYP         939 931 929 913 931 931
Moller Plesset perturbation MP2         854 890 849 881 842 842
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.