National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.6.a. (XVII.D.)

Calculated Electron Affininty for N3 (azide radical)

Experimental Electron Affinity is 2.68 ± 0.03 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G2 2.600
G3 2.540
G3B3 2.653
G4 2.655
CBS-Q 2.514

Electron Affinities in eV
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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -4.409 -0.320 -0.320 0.326 0.354 0.354 0.856 0.441 0.441 0.310 0.699 0.229 0.537 0.839 0.805
density functional SVWN                     3.423        
BLYP -1.928 1.212 1.212 1.919 1.846 1.846 2.637 2.053 2.053 1.840   1.692 2.199    
B3LYP -1.887 1.365 1.365 2.049 1.988 1.988 2.682 2.166 2.166 1.974 2.512 1.841 2.294 2.662 2.653
B3LYPultrafine         1.988                   2.653
B3PW91 -1.810 1.522 1.522 2.130 2.070 2.070 2.653 2.216 2.216 2.034   1.932 2.308    
mPW1PW91 -1.905 1.462 1.462 2.061 2.002 2.002 2.588 2.139 2.139 1.963   1.867 2.229    
M06-2X     2.108   2.108                    
PBEPBE -1.757 1.478 1.478 2.111 2.035 2.035 2.733 2.205 2.205 2.013   1.896 2.328    
HSEh1PBE         1.969                    
TPSSh         1.953   2.547     1.901     2.184    
wB97X-D     1.435   2.020       2.148       2.227   2.529
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -1.395 2.004 2.004 2.835 2.967 3.082 4.559 2.959 2.959 2.884 3.194 2.864 3.160 3.657  
MP2=FULL -1.395 2.004 2.004 2.836 3.502 3.502 3.771 2.896 2.896 2.875   3.391 3.143   3.609
MP3         1.648                    
MP3=FULL         1.640   2.219                
MP4   1.825     2.363       3.280            
B2PLYP                         2.412    
Configuration interaction CID   0.613 0.613 1.390 1.465     1.542              
CISD   0.500 0.500 1.253 1.388     1.472              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   0.549 0.549 1.328 1.508 1.508 2.142 1.615              
QCISD(T)         1.674                    
Coupled Cluster CCD   0.821 0.821 1.648 1.798 1.798 2.400 1.841              
CCSD(T)                         2.197   2.630
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 aug-cc-pVDZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.486 0.505 0.570 0.628 0.529 0.533
density functional B3LYP 2.248 2.144 2.306 2.233 2.366 2.360
Moller Plesset perturbation MP2 3.272 3.013 3.381 3.152 3.323 3.331
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.