National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
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XIXIndex of properties
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III.D.11.

Calculated Proton Affinity

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 G2 643
G3 638
G3B3 641
G4 598
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 815 691 691 674 698 709 698 700 709 710   714 708 705 698 702 703 708
density functional LSDA 839 698 698 669 685 692 669 677 685 693   697 680         680
SVWN                     820              
BLYP 831 709 709 682 831 706 680 692 700 707   709 693         693
B1B95 821 702 702 681 699 707 689 696 704 708   711 700 696   692 693 700
B3LYP 823 703 703 679 697 705 684 692 700 707 830 708 696 691 682 686 687 696
B3LYPultrafine         697                     614    
B3PW91 827 705 705 684 703 711 693 699 707 712   715 704         704
mPW1PW91 825 704 704 684 703 711 693 699 708 712   715 704         704
M06-2X     833                              
PBEPBE 838 710 710 684 701 709 686 696 705 711   713 699 694   688 689 699
TPSSh         877   870     885     876          
wB97X-D     876   846   838   851   846 838 847     839    
B97D3   893     863       868             853    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 848 708 708 681 863 715 698 863 712 706 867 719 702 696 691 692 475 702
MP2=FULL 848 708 708 681 697 715 698 696 713 707   720 705 697   696   705
MP3         697                          
MP3=FULL         853   853                      
MP4   711     697       714                  
B2PLYP                         838          
Configuration interaction CID   706 706 680 693     694                    
CISD   707 707 681 693     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   700 700 675 686 705 691 688 706 696   710 696         696
QCISD(T)         674 497 487 479       700 686     676   686
Coupled Cluster CCD   699 699 674 685 704 691 687 705 696   709 696     687   696
CCSD         686 493 484 476                    
CCSD(T)         674 497 488 479       700 686 681   676 677 686
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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 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.