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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
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 5.596     8.619 8.933 8.933 8.956 8.898 8.898 8.939   8.888 8.960 8.873 8.943 8.962 8.954 8.968 8.968
density functional LSDA 9.947 11.631 11.631 11.832 11.869 11.869 11.977 11.944 11.944 11.829   11.958   11.779 11.940   11.945 11.978  
BLYP 9.064 10.655 10.655 10.887 10.909 10.909 11.060 10.975 10.975 10.874   11.038   10.814 10.996   11.029 11.056  
B1B95       10.819 10.885 10.885 10.959 10.891 10.891 10.848   10.911   10.807 10.895   10.934    
B3LYP   10.778 10.778 10.985 11.035 11.035 11.146 11.078 11.078 10.998   11.116 11.123 10.947 11.093 11.125 11.118 11.138 11.139
B3LYPultrafine   10.778     11.035 11.035 11.146 11.078       11.116   10.947 11.093   11.118 11.138  
B3PW91   10.872 10.872 10.993 11.047 11.047 11.113 11.063 11.063 10.999   11.068   10.970 11.058   11.083 11.088  
mPW1PW91   10.798 10.798 10.909 10.971 10.971 11.040 10.980 10.980 10.925   10.996   10.897 10.982   11.014 11.017  
M06-2X     10.628   10.913 10.913 10.989 10.950 10.950 10.888   10.939   10.831 10.980   10.970 11.010  
PBEPBE 9.232 10.856 10.856 11.014 11.038 11.038 11.152 11.076 11.076 10.997   11.125 11.123 10.958 11.091   11.124 11.143  
PBEPBEultrafine   10.856     11.038 11.038 11.152 11.076       11.125   10.958 11.091   11.124 11.143  
PBE1PBE   10.758 10.758 10.884 10.945 10.945 11.018 10.955 10.955 10.904   10.978   10.873 10.965   10.993 11.001  
HSEh1PBE   10.762 10.762 10.883 10.943 10.943 11.016 10.958 10.958 10.900   10.982   10.866 10.968   10.988 11.003  
TPSSh   10.756 10.756 10.866 10.903 10.903 10.972 10.916       10.941   10.826 10.918   10.938 10.955  
wB97X-D       10.879 10.967 10.967 11.026 10.960 10.960 10.909   10.949   10.604 10.930 10.961 10.990 10.960 10.975
B97D3                     10.980                
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2         11.013                   11.577        
B2PLYP         11.000 11.000 11.108 11.024 11.024 11.038   11.054   10.914 11.120   11.119 11.187  
B2PLYP=FULL         11.002 11.002 11.110 11.027 11.027 11.042   11.057   10.916 11.126   11.121 11.193  
B2PLYP=FULLultrafine         10.293 10.293 10.368 10.305 10.305 10.271   10.324   10.213 10.334   10.346 10.370  
Configuration interaction CID         10.350                            
CISD         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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD         10.353 10.353 10.436 10.358 10.358 10.609       10.279 10.658   10.528 10.752  
QCISD(T)         10.479     10.497       10.562   10.402 10.817   10.681 10.927  
QCISD(T)=FULL         10.487   10.581             10.408 10.838 10.983 10.687 10.948 11.024
QCISD(TQ)         10.429   10.521             10.354   10.902 10.632    
QCISD(TQ)=FULL         10.437   10.530             10.360 10.781   10.638    
Coupled Cluster CCSD                   10.601   10.327   10.266   10.782 10.485 10.743  
CCSD=FULL         10.348         10.616   10.344     10.673 10.808   10.770 10.843
CCSD(T)         10.481 10.481   10.495           10.404 10.805 10.962 10.595 10.918 11.004
CCSD(T)=FULL         10.489                 10.410 10.839 10.988 10.689 10.952 11.029
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Ionization Energies 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         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
wB97X-D         10.755 10.797 10.738 10.839 10.819 10.807
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.