National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pCVTZ
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 0.690 0.229 0.537 0.839 0.805  
density functional 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 2.485 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     1.530   2.108                          
PBEPBE -1.757 1.478 1.478 2.111 2.035 2.035 2.733 2.205 2.205 2.013     2.516 1.896 2.328      
HSEh1PBE         1.969                          
TPSSh         1.953   2.547     1.901         2.184      
wB97X-D     1.435   2.020   2.611   2.148     2.424   2.611 2.227   2.529  
B97D3   1.468     1.998   2.657   2.150   2.618       2.248   2.605  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVTZ
Moller Plesset perturbation MP2 -1.395 2.004 2.004 2.835 2.985     2.947 2.959 2.884   3.194 3.365   3.160 3.657 3.633 3.162
MP2=FULL -1.395 2.004 2.004 2.836       2.896 2.896 2.875         3.143   3.609 3.158
MP3         1.648                          
MP3=FULL         1.640   2.219                      
MP4   1.825     2.363                          
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pCVTZ
Quadratic configuration interaction QCISD   0.549 0.549 1.328 1.508 1.508 2.142 1.615 1.615 1.729                
QCISD(T)         1.674                          
Coupled Cluster CCD   0.821 0.821 1.648 1.798 1.798 2.400 1.841 1.841 1.949                
CCSD(T)         1.680                   2.197   2.630 2.201
CCSD(T)=FULL         1.684                   2.190   2.623 2.205
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVTZ

Electron Affinities in eV
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         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.