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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
diazomethane CH2NN NCNH3+ Cyanamide, protonated

Bonding changes

Bond type C=N lost 1
Bond type H-C lost 2
Bond type N=N lost 1
Bond type C#N gained 1
Bond type C-N gained 1
Bond type H-N gained 3
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 773
G3 774
G3B3 698
G4 779
CBS-Q 765

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 1082 934 934 886 850 869 860 856 867 862   864 855 861 856 856  
density functional BLYP 961 860 860 812 783 797 781 785 792 796         784    
B1B95 981 868 868 821 788 779 792 791 799 801       794 792 789 800
B3LYP     877 829 797 813 799 800 809 810   802 798 804 800 796 797
B3LYPultrafine         797   799               800   797
B3PW91 987 878 878 832 798 814 804 801 810 812       805 803    
mPW1PW91 993 882 882 836 801 817 807 805 814 815       808 807    
M06-2X     893   807                        
PBEPBE 962 858 858 810 778 793 780 781 789 792     779 783 782    
PBEPBEultrafine         778                        
PBE1PBE         797                        
HSEh1PBE   793     712   717               717    
TPSSh         790   794               794    
wB97X-D     895   814   819   825     822   830 819   817
B97D3                     796            
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 1133 932 932 887 831 855 755 748 847 836   759 826 843 828 828 822
MP2=FULL 1133 932 932 887 749 855 839 831 847 840       843 828    
MP3         2044   787                    
MP3=FULL         842   850                    
MP4   920     829       843                
B2PLYP         809                   810    
B2PLYP=FULLultrafine         822                        
Configuration interaction CID   938     846                        
CISD   932     843                        
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   929   880 840 862 848 839 855 845       850 840    
QCISD(T)         831                        
Coupled Cluster CCD   944   896 849 870 856 847 862 852       857 846    
CCSD         842                        
CCSD(T)         831                 843 830 828 824
CCSD(T)=FULL         831                 842 746    
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         887 858 892 856 884 884
density functional B3LYP         824 803 828 801 823 823
Moller Plesset perturbation MP2         886 838 887 831 882 882
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.