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
diiminomethane HNCNH NCNH3+ Cyanamide, 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
composite G1  
G2MP2  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1013 778 778 751 718 724 713 721 719 717   721 708 721 711 703 706
density functional BLYP 917 750 750 722 694 697 675 686 684 690       693 674    
B1B95 928 742 742 717 687 666 675 683 681 685       686 673 666 667
B3LYP 934 754 754 726 697 701 682 691 689 693   684 676 697 680 672 673
B3LYPultrafine         697                       673
B3PW91 933 750 750 727 696 700 686 692 690 694       695 683    
mPW1PW91 937 751 751 728 697 701 687 693 691 695       696 684    
M06-2X     760                            
PBEPBE 914 742 742 717 688 691 673 682 680 685     667 686 672    
TPSSh         700   689               687    
wB97X-D     762   707   696   700     701   706 695   690
B97D3                     680            
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 1091 813 813 781 730 743 724 729 732 719   728 705 739 625 704  
MP2=FULL 1091 813 813 781 730 743 724 728 732 720       739 711 704  
MP3         731   666                    
MP3=FULL         731   728                    
MP4   801     730       734                
B2PLYP                             691    
Configuration interaction CID   813 813 781 731     731                  
CISD   808 808 776 729     730                  
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   819 819 786 736 750 733 736           745      
QCISD(T)         733                        
Coupled Cluster CCD   828 828 794 742 755 738 741           751      
CCSD         653                        
CCSD(T)         778                 743 715 709 704
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         751 713 756 719 747 747
density functional B3LYP         719 689 723 691 718 718
Moller Plesset perturbation MP2         778 724 780 726 774 774
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.