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
Amino radical NH2 NH3+ ammonia 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 737
G3 740
G3MP2 740
G4 740
CBS-Q 737

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 930 831 831 817 791 803 794 794 800 797 797 799 796 793 786 791 792 796
ROHF   828 828   789 801 761 793       797 794          
density functional LSDA 926 824 824 804 772 778 760 768 771 773   774 762   749     762
SVWN                     762              
BLYP 906 824 824 807 778 785 766 777 780 782   781 771         771
B1B95 911 827 827 812 784 765 776 764 786 786   786 781   768      
B3LYP 912 827 827 811 782 790 774 782 785 786 776 785 777   764 768 769 777
B3LYPultrafine         782   774           777     768    
B3PW91 915 832 832 818 788 797 783 788 792 792   791 785         785
mPW1PW91 916 834 832 818 790 799 785 791 793 792   793 788   774     788
M06-2X     -6   778                          
PBEPBE 912 826     782 789 772 781 784 785   784 776         776
PBEPBEultrafine         782                          
PBE1PBE         786                          
TPSSh         791   785     794     788          
wB97X-D     837   791       794       789     783    
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 951 842 842 818 785 800   790 794 786 788 795 781   768 771   781
MP2=FULL 951 842     786 801 787 790 795     795     769      
MP3         787   802                      
MP3=FULL         787   790                      
MP4   844     786                          
B2PLYP             778           778          
B2PLYP=FULL   832     783   778                      
Configuration interaction CID         788     793                    
CISD         788                          
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   846 84   787 803 789 792 798     798 785          
QCISD(T)         787             797 782          
Coupled Cluster CCD   846     788 803 790 792       798 785   773      
CCSD         788             798 785          
CCSD(T)         787             797 782          
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 813 788 812 790 812 812
density functional B3LYP 803 777 802 777 806 806
Moller Plesset perturbation MP2 809 778 807 779 808 808
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.