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Calculated Proton Affinity

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Name Species   Species Name
methyl azide CH3N3 CH3NHN2+ methyl azide, protonated

Bonding changes

Bond type N=N lost 2
Bond type H-N gained 1
Bond type N-N gained 1
Bond type N#N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 755
G3 756
G3B3 759
G4 762
CBS-Q 751

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 1029 879 879 866 834 845 839 838 847 847 847 843 845 835 842
density functional LSDA 898 789 789 773 751 759 746 745 753 761 750 757 751 744 747
SVWN   789     751 759 746 745 753 761   757 751 744 747
BLYP 912 811 811 796 778 787 770 773 781 789 775 784 779 768 773
B1B95 921 824 824 813 788 788 787 787 796 800 793 794 794 784 790
B3LYP 925 823 823 810 788 797 783 785 793 799 789 794 791 781 786
B3LYPultrafine   824     788 797 783 785     789 794 791 781 786
B3PW91 921 821 821 811 788 797 787 787 795 800 793 794 794 785 791
mPW1PW91 925 823 823 814 790 799 790 789 798 802 796 796 796 786 793
M06-2X 942 827 827 819 788 797 787 785 793 799 792 796 789 785 785
PBEPBE 906 804 804 793 773 782 768 770 778 784 774 779 776 766 771
PBEPBEultrafine   804     773 782 768 770     774 779 776 766 771
PBE1PBE 925 821 821 811 786 786 786 786 794 798 792 793 792 783 789
HSEh1PBE 925 821 821 810 786 796 785 785 794 798 791 793 792 782 788
TPSSh 918 816 816 808 787 796 786 786 794 799 791 793 793 784 789
wB97X-D 939 837 837 826 799 808 798 798 806 811 806 805 807 795 804
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 1032 827 827 805 772 793 778 773 791 782 788 791 780 769 771
MP2=FULL 1032 827 827 805 772 793 779 773 792 784 788 791 782 769 774
MP3         806   816       827 825 816    
MP3=FULL   861 861 842 806 828 817 810 829   827 825 819 805 677
MP4         777           793 797      
MP4=FULL   825                          
B2PLYP 946 819 819 802 780 793 779 779 790 791 786 790 785 774 779
B2PLYP=FULL 946 819 819 802 780 793 779 779 790 792 786 790 786 774 780
B2PLYP=FULLultrafine 963 850 850 837 808 818 807 808 817 820 814 815 814 804 811
Configuration interaction CID   867 867 848 813     817              
CISD   865 865 847 812     816              
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   855 855 835 803 823 811 805 823 814 822 821 813 802 805
QCISD(T)         791           809   800    
QCISD(T)=FULL         791   800         811      
Coupled Cluster CCD   863 863 842 808 828 817 810 829 818 827 826 818 807  
CCSD         805         816 824 824 815 804  
CCSD=FULL         805         818 824 824 817 805  
CCSD(T)           814                  
CCSD(T)=FULL                              
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 860 831 861 835 865 865
density functional B3LYP 805 787 803 786 806 806
wB97X-D 827 804 826 803 826 826
Moller Plesset perturbation MP2 800 770 796 769 799 798
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.