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Calculated Ionization Energy for N3 (azide radical)

Experimental Ionization Energy is 11.06 ± 0.01 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 10.972
G3 10.953
G3B3 10.996
G4 11.013
CBS-Q 10.932

Ionization Energies 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 5.596 8.474 8.474 8.619 8.933 8.933 8.956 8.898 8.898 8.939 8.888 8.873 8.943 8.962 8.954 8.968 8.968
ROHF         9.698 9.698 9.706 9.709 9.709     9.653 9.783   9.701 9.805  
density functional LSDA 9.947 11.631 11.631 11.832 11.869 11.869 11.977 11.944 11.944 11.829   11.779 11.940   11.945    
SVWN   11.631     11.869   11.977                    
BLYP 9.064 10.655 10.655 10.887 10.909 10.909 11.060 10.975 10.975 10.874   10.814 10.996        
B1B95 8.959 10.636 10.636 10.819 10.885 10.885 10.959 10.891 10.891 10.848   10.807 10.895   10.934    
B3LYP 9.075 10.778 10.778 10.985 11.035 11.035 11.146 11.078 11.078 10.998 11.116 10.947 11.093 11.125 11.118 11.138 11.139
B3LYPultrafine         11.035                     11.138  
B3PW91 9.124 10.872 10.872 10.993 11.047 11.047 11.113 11.063 11.063 10.999   10.970 11.058        
mPW1PW91 9.025 10.798 10.798 10.909 10.971 10.971 11.040 10.980 10.980 10.925   10.897 10.982        
M06-2X     36.581   10.913                        
PBEPBE 9.232 10.856 10.856 11.014 11.038 11.038 11.152 11.076 11.076 10.997   10.958 11.091        
PBE1PBE         10.945                        
HSEh1PBE   10.762     10.943   11.016           10.968        
TPSSh         10.903   10.972           10.918        
wB97X-D     10.745   10.967   11.026   10.960   10.949 10.604 10.930     10.960  
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
Moller Plesset perturbation MP2 8.195 10.744 10.744 11.064 11.013 10.916 10.245 11.137 11.124 11.496 11.228 10.902 11.577   11.402    
MP2=FULL 8.198 10.747 10.747 11.067 10.500 10.500 11.038 11.198 11.198 11.503   10.380 11.585   11.438 11.693  
ROMP2   -0.136 -0.136 -0.409                          
MP3         10.674                        
MP3=FULL         10.691   10.777                    
MP4   10.450     10.935       10.191                
B2PLYP         11.000               11.120        
Configuration interaction CID   9.827 9.827 10.079 10.350     10.309                  
CISD   9.655 9.655 9.882 10.229     10.225                  
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
Quadratic configuration interaction QCISD   9.694 9.694 9.952 10.353 10.353 10.436 10.358       10.279          
QCISD(T)         10.479                        
QCISD(TQ)         10.429                        
Coupled Cluster CCD   10.038 10.038 10.335 10.565 10.565 10.680 10.589       10.481          
CCSD(T)                       10.404 10.805   10.595 10.918  
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 8.374 8.730 8.382 8.824 8.469 8.467
density functional B3LYP 10.885 10.885 10.865 10.929 11.022 11.005
Moller Plesset perturbation MP2 10.987 11.206 11.086 11.231 11.119 11.126
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.