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Calculated Proton Affinity

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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 782
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1082 934 934 886 850 869 860 856 867 862 864 861 856 856  
density functional LSDA 955 841 841 793 759 772 759 759 767 768   764 760 757  
SVWN   841     759   759                
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     877 829 797 813 799 800 809 810 802 804 800 796 797
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     -1332   807                    
PBEPBE 962 858 858 810 778 793 780 781 789 792   783 782    
PBEPBEultrafine         778                    
PBE1PBE         797                    
HSEh1PBE   962     882   886           885    
TPSSh         790   794           794    
wB97X-D     895   814   819   825   822 830 819   817
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 1133 932 932 887 831 855 755 829 847 836 839 843 828 828 822
MP2=FULL 1133 932 932 887 832 855 839 831 847 840   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) TZVP 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) 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 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.