National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 771
G3B3 641
G4 598
CBS-Q 764

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 990 870 870 848 831 839 816 822 830 836   841 821         821
SVWN                     672              
BLYP 967 864 864 844 698 840 814 825 833 839   842 824         824
B1B95 821 875 875 859 845 855 837 842 704 708   855 843 696   692 693 700
B3LYP 973 703 869 850 697 705 684 833 841 845 688 708 833 829 820 823 824 833
B3LYPultrafine         697                     614    
B3PW91 994 890 705 684 863 872 854 699 867 712   872 704         861
mPW1PW91 1000 893 893 878 868 878 860 864 873 875   877 866         866
M06-2X     833                              
PBEPBE 838 710 710 684 701 709 686 696 705 711   713 699 694   688 689 850
TPSSh         877   870     885     876          
wB97X-D     876   846       851       847     839    
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   894 894 871 845     847                    
CISD   895 895 873 846     848                    
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)         817 497 487 479       834 813     803   813
Coupled Cluster CCD   699 699 674 685 704 691 687 705 696   709 696     687   696
CCSD         832 493 484 476                    
CCSD(T)         674 497 488 479       834 813 805   802 801 813
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 841 832 842 834 844 845
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.