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Calculated Proton Affinity

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Name Species   Species Name
cyanamide NH2CN NCNH3+ Cyanamide, protonated

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 640
G3 640
G3B3 650
G4 652
CBS-Q 638

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 893 707 707 685 685 693 682 685 689 693 687 694 687 681 683
density functional LSDA 872 706 706 680 673 678 657 660 662 675 656 674 658 653 653
SVWN   706     673 678 657 660 662 675   674 658 653 653
BLYP 888 733 733 707 701 706 682 689 691 704 681 702 685    
B1B95 879 720 720 699 692 692 682 687 688 697 683 695 685 678 683
B3LYP 883 724 724 700 695 700 680 685 688 698 680 697 683 675 677
B3LYPultrafine   724     695 700 680 685     680 697 683 675 677
B3PW91 883 722 722 702 696 701 686 688 691 700 686 699 688    
mPW1PW91 883 720 720 700 694 700 684 688 690 699 686 697 688 681 683
M06-2X 880 713 -1452 694 687 692 677 679 680 690 676 690 674 673 670
PBEPBE 886 727 727 704 697 703 682 688 690 701 682 699 686 678 679
PBEPBEultrafine   727     697 703 682 688     682 699 686 678 679
PBE1PBE 884 719 719 697 692 692 682 686 688 697 683 695 685 679 680
HSEh1PBE 883 718 718 697 691 697 596 685 687 696 682 695 686 678 679
TPSSh   727 727 707 702 707 691 695     692 705 694 689 689
wB97X-D     725   699   690   695   693 701 694   691
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 979 749 749 720 702 717 698 698 709 703 702 717 694 688 685
MP2=FULL 979 749 749 720 703 717 698 698 708 704 702 717 695 688 687
MP3         704   702       707 718 697    
MP3=FULL         703   702       707 718 698    
MP4   755     709       716   710 724 701 695 691
MP4=FULL   755     709       716     724 701 695 693
B2PLYP 914 731 731 705 697 705 686 690 694 699 687 703 686 679 679
B2PLYP=FULL 914 731 731 705 697 705 686 690 694 700 687 703 687 679 680
B2PLYP=FULLultrafine         692                    
Configuration interaction CID   744 744 715 700     697              
CISD   743 743 715 700     697              
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   756 756 725 709 723 706 705 715 709 710 723 701 697 693
QCISD(T)         710           711 725 701 696 692
QCISD(T)=FULL         710   707         725 702 696 694
Coupled Cluster CCD   756 756 726 708 723 707 705 716 709 711 723 701 698 694
CCSD         709           711 723 701 697 693
CCSD=FULL         709           711 723 702 697 695
CCSD(T)         710           711 725 701 696 692
CCSD(T)=FULL         710           711 725 702 697 694
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 684 685 687 686 683 683
density functional B3LYP 691 689 693 688 694 694
Moller Plesset perturbation MP2 714 699 713 699 713 713
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.