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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
diiminomethane HNCNH NH3CN+ cyanamide, amine protonated

Bonding changes

Bond type H-N changed by +1
Bond type C=N lost 2
Bond type C-N gained 1
Bond type C#N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical PM3  
composite G2 654
G3 655
G3B3 662
G4 664
CBS-Q 649

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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1013 778 778 751 718 724 713 721 719 717 705 721 721 711 708 703 706 706 703 706
density functional BLYP 917 750 750 722 694 697 675 686 684 690 665 676 693 674   665 666   665 666
B1B95 928 742 742 717 687 666 675 683 681 685 675 688 686 673   666 667     677
B3LYP 934 754 754 726 697 701 682 691 689 693 672 684 697 680 676 672 673 673 672 673
B3LYPultrafine   754     697 701 682 691   693 672 684 697 680   672 673   672 673
B3PW91 933 750 750 727 696 700 686 692 690 694 676 688 695 683   676 678   677 678
mPW1PW91 937 751 751 728 697 701 687 693 691 695 677 690 696 684   677 678   677 678
M06-2X 958 759 759 738 702 705 691 696 693 698   692 701 681   680 676   680 676
PBEPBE 914 742 742 717 688 691 673 682 680 685 663 674 686 672   663 664   663 664
PBEPBEultrafine   742     688 691 673 682   685 663 674 686 672   663 664   663 664
PBE1PBE 937 749 749 726 694 694 684 691 689 692 674 686 693 681   674 675   674 675
HSEh1PBE 936 748 748 724 693 697 683 690 687 691 672 685 693 680   673 674   673 674
TPSSh 927 752 752 730 700 703 689 696 694 699 680 691 700 687 683 681 681 680 681 681
wB97X-D 951 763 763 740 706 710 696 703 700 703 687 701 705 695 692 685 690 690 685 690
B97D3 921 754 754 733 702 706 689 698 696 701 680 691 701 689 684 680 682 681 681  
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1091 813 813 781 730 743 724 729 732 719 697 728 739 710 701 704 698   704 698
MP2=FULL 1091 813 813 781 730 743 724 728 732 720 696 728 739 711 700 704 699 696 704 698
MP3         731   755       703 735 740 714         708 704
MP3=FULL   815 815 780 731 745 728 732 736 722 702 735 740 715   708 705   709 616
MP4   801     730       734   700 731 740 713   706 701   706 700
MP4=FULL   801     730       734   699   740 713   706 702   706 700
B2PLYP 986 772 772 743 709 715 697 705 704 703 681 699 711 691   683 682   683 682
B2PLYP=FULL 986 772 772 743 708 715 697 705 704 703 681 699 711 691   683 683   683 682
B2PLYP=FULLultrafine 986 772 772 743   715 697 705 704 703 681 699       683     683 682
Configuration interaction CID   813 813 781 731     731     706   739 716         711 707
CISD   808 808 776 729     730     705   737 715         710  
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   819 819 786 736 750 733 736 740 726 708 739 745 719   714 709   714  
QCISD(T)         733     732     702 734 742 714   708 703   708 703
QCISD(T)=FULL         732   728       701   742 715   708 704 700 708  
Coupled Cluster CCD   828 828 794 742 755 738 741 745 730 712 744 751 723   719 713   719  
CCSD         739 752 735 738 742 728 710 741 747 721   716 711   716  
CCSD=FULL         738         729 709 741 747 722 625 716 712      
CCSD(T)         778 748 729 733 738 723 703 735 743 715 705 709 704   709 704
CCSD(T)=FULL         734             735 743 716 705 709 705   709  
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 aug-cc-pVQZ daug-cc-pVDZ 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 751 713 756 719 747 747     708
density functional BLYP                 669
B1B95                 679
B3LYP 719 689 723 691 718 718     676
B3LYPultrafine                 676
B3PW91                 680
mPW1PW91                 681
M06-2X                 681
PBEPBE                 667
PBEPBEultrafine                 667
PBE1PBE                 677
HSEh1PBE                 676
TPSSh                 683
wB97X-D 737 702 741 704 737 737     691
B97D3                 684
Moller Plesset perturbation MP2 778 724 780 726 774 774     705
MP2=FULL                 706
MP3                 710
MP3=FULL                 711
MP4=FULL                 708
B2PLYP                 687
B2PLYP=FULL                 687
B2PLYP=FULLultrafine                 687
Configuration interaction CID                 712
CISD                 711
Quadratic configuration interaction QCISD                 715
QCISD(T)=FULL                 710
Coupled Cluster CCD                  
CCSD                 717
CCSD(T)                 711
CCSD(T)=FULL                 711
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.