return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 670
G3 674
G3B3 682
G4 773
CBS-Q 672

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 916 835 835 819 809 822 811 805 817 828   813 818 814 819 818 806 816
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   812 816 820 818   804 813
B3LYPultrafine   846     817 742 808 722       725   737 818   718 813
B3PW91 916 847 847 833 820 832 815 814 825 837   732   824 825      
mPW1PW91 915 845 845 831 819 831 814 814 825 837   731   823 825   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   729 817 823 820   724 730
PBEPBEultrafine   846     819 747 725 728       729   742 736   724 730
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 892 827 827 800 791 809 701 786 803 811   797 796 800 799   780 790
MP2=FULL 893 827 827 801 793 811 792 788 805 815   714   801 806   699 798
MP3         804   718         725   731        
MP3=FULL         805   808         726   732 732      
MP4   841     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   709 717
B2PLYP=FULL 833 838 838 819 721 734 714 713 726 739   718   729 725   709 719
B2PLYP=FULLultrafine         813                          
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-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   708 715
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   729 809   709 802
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ 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         819 803 814 800 820 820
density functional B3LYP         822 806 817 803 827 827
Moller Plesset perturbation MP2         793 780 786 775 794 793
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.