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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 549
G3 549
G3B3 564
G4 655
CBS-Q 546

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 887 707 707 685 687 695 685 686 690 695   689 686 693 688 683 685
density functional LSDA 785 706 706 680 676 680 660 663 578 592   572   676 661 655 656
BLYP 881 733 733 707 701 707 684 691 693 704   599   701 687    
B1B95 872 720 720 699 694 668 676 663 682 691   597   688 687 680 683
B3LYP 880 724 724 700 696 702 683 688 690 700   683 682 697 685 677 680
B3LYPultrafine   724     696 616 683 601       595   614 685 591 680
B3PW91 879 722 722 702 697 703 688 691 693 702   601   699 690    
mPW1PW91 879 720 720 700 696 702 687 690 692 701   600   698 690 596 598
M06-2X 792 713 713 694 688 606 591 593 594 604   590   605 589 588 585
PBEPBE 881 727 727 704 698 704 684 690 692 702   600 683 698 687 596 597
PBEPBEultrafine   727     698 620 600 606       600   618 604 596 597
PBE1PBE 796 719 719 697 693 606 596 600 603 611   597   611 600 594 595
HSEh1PBE 796 718 718 697 693 612 684 599 602 611   596   611 686 593 594
TPSSh   727 727 707 703 623 693 610       608   622 695 605 605
wB97X-D     725   699   690   695     693   701 694   691
B97D3                     696            
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 951 749 749 720 702 717 608 698 707 702   702 690 712 693 687 685
MP2=FULL 952 749 749 720 702 717 699 698 707 704   618   713 695 605 687
MP3         703   616         621   633 611    
MP3=FULL         703   703         621   633 611    
MP4   755     708       714     627   642 618 613 608
MP4=FULL   755     626       633         642 618 613 609
B2PLYP 828 731 731 705 698 621 601 605 610 615   603   620 688 595 595
B2PLYP=FULL 828 731 731 705 612 620 601 605 610 615   603   620 602 595 596
B2PLYP=FULLultrafine         692                        
Configuration interaction CID   744 744 715 701     610                  
CISD   743 743 715 701     610                  
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   756 756 725 708 723 706 705 714 708   626   719 701 613 609
QCISD(T)         709             628   642 618 614 609
QCISD(T)=FULL         626   622             642 617 614 609
Coupled Cluster CCD   756 756 726 708 723 707 705 714 708   626   719 701 613 608
CCSD         624             626   639 701 613 693
CCSD=FULL         624             626   639 616 613 609
CCSD(T)         709             628   642 617 614 608
CCSD(T)=FULL         626             628   642 617 614 609
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 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         684 685 687 686 683 683
density functional B3LYP         691 689 693 689 694 694
Moller Plesset perturbation MP2         714 697 713 696 713 713
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.