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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
cyanamide NH2CN HNCNH2+ diiminomethane, protonated

Bonding changes

Bond type H-N changed by +1
Bond type C#N lost 1
Bond type C-N lost 1
Bond type C=N gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 796
G3 800
G3B3 800
G4 773
CBS-Q 798

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 916 835 835 819 809 822 811 805 817 828   813 814 819 818 806 816 816
density functional LSDA 844 845 845 827 813 822 801 802 726 743   718 816 810   798 805  
BLYP 918 848 848 832 819 830 806 810 819 835   726 822 817        
B1B95 907 844 844 830 816 790 802 785 812 826   727 812 821   807 816  
B3LYP 915 846 846 830 817 828 808 809 819 834   812 820 818   804 813  
B3LYPultrafine   846     817 742 808 722       725 737 818   718 813  
B3PW91 916 847 847 833 820 832 816 814 825 837   732 825 825        
mPW1PW91 915 845 845 831 819 831 814 814 825 837   731 824 825   724 733  
M06-2X 822 830 830 818   726   707 717 733   712 721 717   706    
PBEPBE 921 846 846 831 819 830 810 812 822 835   729 823 820   724 731  
PBEPBEultrafine   846     819 747 725 728       729 742 736   724 731  
PBE1PBE 832 844 844 829 817 729 724 723 735 747   728 736 735   722 730  
HSEh1PBE 832 844 844 829 817 741 812 723 734 748   728 737 822   722 730  
TPSSh   843 843 832 821 746 815 729   836   732 743 824   728 734  
wB97X-D     849   820   814   825     821 823 826     822  
B97D3                     827              
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 892 827 827 800 791 809 701 786 803 811   797 800 799   780 790  
MP2=FULL 893 827 827 801 793 811 793 788 806 815   714 801 806   699 798  
MP3         804   718         725 731          
MP3=FULL         805   808         726 732 732        
MP4   842     796       807     720 729 720   706 711  
MP4=FULL   842     715       728       730 726   707 717  
B2PLYP 833 838 838 819 806 734 714 713 726 738   718 729 809   709 803  
B2PLYP=FULL 833 838 838 819 721 734 714 713 726 739   719 729 725   709 719  
Configuration interaction CID   842 842 821 806     713                    
CISD   843 843 822 806     714                    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   844 844 819 800 819 802 796 813 819   723 810 809   710 717  
QCISD(T)         799             723 731 723   709 715  
QCISD(T)=FULL         717   717           732 729   709 720  
QCISD(TQ)=FULL         716   716           730          
Coupled Cluster CCD   840 840 818 801 818 802 796 813 819   722 809 811   708 717  
CCSD         716             722 729 724   709 717  
CCSD=FULL         717             723 730 730   710 723  
CCSD(T)         798             723 731 723   708 714  
CCSD(T)=FULL         717             723 732 729   709 720  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 819 804 814 800 820 820     818
density functional B3LYP 822 806 817 803 827 827     816
PBEPBE                 817
Moller Plesset perturbation MP2 793 780 787 775 794 794     796
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.