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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Imidogen NH NH2+ Amino cation

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 643
G3 638
G3B3 641
G4 471
CBS-Q 639

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 aug-cc-pVQZ
hartree fock HF 815 691 691 674 698 709 698 700 709 710 423 702 705 714 708 705 698 702 703
ROHF   637 637   621 635 607 625           634 635        
density functional LSDA 839 698 698 669 685 692 669 677 685 693       697 680   668 671  
BLYP 831 709 709 682 698 706 680 692 700 707       709 693   471    
B1B95 821 702 702 681 699 690 689 696 704 708       711 700   688 692  
B3LYP 823 703 703 679 697 705 684 692 700 707 476 688 690 708 696 691 682 686 687
B3LYPultrafine         697                         477  
B3PW91 827 705 705 684 703 711 693 699 707 712       715 704   463    
mPW1PW91 825 704 704 684 703 711 693 699 708 712       715 704   458    
M06-2X     864   690                            
PBEPBE 838 710 710 684 701 709 686 696 705 711 464   693 713 699   685 688  
PBEPBEultrafine         463                            
PBE1PBE         701                            
HSEh1PBE   721     475   476               486        
TPSSh         706   697     716         708        
wB97X-D     706   704   695   709     485   705 707     700  
B97D3   716     711   698   715   700       710     701  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 848 708 708 681 696 715 698 696 712 706   703 698 719 702 696 691 692 475
MP2=FULL 848 708 708 681 697 715 698 696 713 707       720 705 697 692 696  
MP3         697   698                        
MP3=FULL         698   700                        
MP4   711     697       714           510        
B2PLYP         696   469               697        
B2PLYP=FULL   467     467   470                        
Configuration interaction CID   706 706 680 693     694             489        
CISD   707 707 681 693     694             488        
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 aug-cc-pVQZ
Quadratic configuration interaction QCISD   700 700 675 686 705 691 688 706 696       710 696        
QCISD(T)         674     479           700 686   674 676  
Coupled Cluster CCD   699 699 674 685 704 691 687 705 696       709 696   684 687  
CCSD         686 493 484 476           498 496        
CCSD(T)         674 497 488 479     490     700 686 681 674 676 677
CCSD(T)=FULL         2790                     682     679
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 aug-cc-pVQZ

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         667 693 670 699 671 671
density functional B3LYP         666 688 668 691 672 673
Moller Plesset perturbation MP2         670 689 673 693 673 673
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.