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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1118 901 901 919 909 921 912 899 908 922   903 909 911 911 911 909
density functional LSDA 1154 951 951 963 960 968 952 935 944 972       961 946 953  
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   901 907 920 908 913 905
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     913   911                        
PBEPBE 1107 926 926 936 933 942 925 914 923 945     922 933 923 926  
PBEPBEultrafine         933                        
PBE1PBE         942                        
HSEh1PBE   931     940   937               933    
TPSSh         937   934     948         931    
wB97X-D     931   940   936   930     925   940 932   930
B97D3                     918            
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 846 846 850 886 904 680 872 887 905   882 889 890 891   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) 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         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.